PubChemLite - Chebi:184630 (C48H70O17)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)COC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O

InChI

InChI=1S/C48H70O17/c1-22-10-15-48(42(59)65-41-37(57)35(55)34(54)28(63-41)21-61-39(58)23-18-25(49)32(52)26(50)19-23)17-16-45(5)24(38(48)47(22,7)60)8-9-30-44(4)13-12-31(43(2,3)29(44)11-14-46(30,45)6)64-40-36(56)33(53)27(51)20-62-40/h8,18-19,22,27-31,33-38,40-41,49-57,60H,9-17,20-21H2,1-7H3

InChIKey

MBFMXPAPAAZQQU-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 1-hydroxy-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-tetradecahydropicene-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]+	919.46858	303.6
[M+Na]+	941.45052	307.1
[M-H]-	917.45402	300.6
[M+NH4]+	936.49512	304.2
[M+K]+	957.42446	295.0
[M+H-H2O]+	901.45856	293.9
[M+HCOO]-	963.45950	304.9
[M+CH3COO]-	977.47515	307.3
[M+Na-2H]-	939.43597	327.0
[M]+	918.46075	311.3
[M]-	918.46185	311.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.46858

303.6

[M+Na]+

941.45052

307.1

[M-H]-

917.45402

300.6

[M+NH4]+

936.49512

304.2

[M+K]+

957.42446

295.0

[M+H-H2O]+

901.45856

293.9

[M+HCOO]-

963.45950

304.9

[M+CH3COO]-

977.47515

307.3

[M+Na-2H]-

939.43597

327.0

[M]+

918.46075

311.3

[M]-

918.46185

311.3

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

Chebi:184630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe