PubChemLite - 4-[3-[5-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicen-3-yl]oxy]oxane-2-carboxylic acid (C65H104O31)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(COC4OC5C(C(OC(C5O)OC6CCC7(C(C6(C)CO)CCC8(C7C=CC9C8(C=CC1(C9CC(CC1)(C)C)C)C)C)C)C(=O)O)O)O)O)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84)

InChIKey

ZMDKFHXZYJWUIE-UHFFFAOYSA-N

Compound name

4-[3-[5-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicen-3-yl]oxy]oxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1381.663376	366.6
[M+Na]+	1403.645318	370.6
[M-H]-	1379.648824	365.6
[M+NH4]+	1398.689923	368.0
[M+K]+	1419.619258	361.6
[M+H-H2O]+	1363.653360	369.7
[M+HCOO]-	1425.654301	367.0
[M+CH3COO]-	1439.669951	367.5
[M+Na-2H]-	1401.630766	395.3
[M]+	1380.65555142	369.0
[M]-	1380.65664858	369.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1381.663376

366.6

[M+Na]+

1403.645318

370.6

[M-H]-

1379.648824

365.6

[M+NH4]+

1398.689923

368.0

[M+K]+

1419.619258

361.6

[M+H-H2O]+

1363.653360

369.7

[M+HCOO]-

1425.654301

367.0

[M+CH3COO]-

1439.669951

367.5

[M+Na-2H]-

1401.630766

395.3

[M]+

1380.65555142

369.0

[M]-

1380.65664858

369.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe