PubChemLite - [4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylate (C43H68O13)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)OC(=O)C)O

InChI

InChI=1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3

InChIKey

SWZMTTVYUGMJST-UHFFFAOYSA-N

Compound name

[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

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]+	793.47328	274.4
[M+Na]+	815.45522	271.1
[M+NH4]+	810.49982	272.5
[M+K]+	831.42916	278.3
[M-H]-	791.45872	266.5
[M+Na-2H]-	813.44067	290.2
[M]+	792.46545	271.1
[M]-	792.46655	271.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.47328

274.4

[M+Na]+

815.45522

271.1

[M+NH4]+

810.49982

272.5

[M+K]+

831.42916

278.3

[M-H]-

791.45872

266.5

[M+Na-2H]-

813.44067

290.2

[M]+

792.46545

271.1

[M]-

792.46655

271.1

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

[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe