PubChemLite - Nsc116453 (C31H48O7)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC

InChI

InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)

InChIKey

CYJWWQALTIKOAG-UHFFFAOYSA-N

Compound name

10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	533.34728	226.8
[M+Na]+	555.32922	230.8
[M-H]-	531.33272	224.7
[M+NH4]+	550.37382	244.6
[M+K]+	571.30316	227.3
[M+H-H2O]+	515.33726	220.0
[M+HCOO]-	577.33820	220.4
[M+CH3COO]-	591.35385	244.5
[M+Na-2H]-	553.31467	226.8
[M]+	532.33945	222.0
[M]-	532.34055	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.34728

226.8

[M+Na]+

555.32922

230.8

[M-H]-

531.33272

224.7

[M+NH4]+

550.37382

244.6

[M+K]+

571.30316

227.3

[M+H-H2O]+

515.33726

220.0

[M+HCOO]-

577.33820

220.4

[M+CH3COO]-

591.35385

244.5

[M+Na-2H]-

553.31467

226.8

[M]+

532.33945

222.0

[M]-

532.34055

222.0

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

Nsc116453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe