PubChemLite - 2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (C30H46O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)

InChIKey

IDGXIXSKISLYAC-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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]+	503.33672	220.3
[M+Na]+	525.31866	225.0
[M-H]-	501.32216	218.6
[M+NH4]+	520.36326	239.4
[M+K]+	541.29260	220.7
[M+H-H2O]+	485.32670	213.6
[M+HCOO]-	547.32764	214.2
[M+CH3COO]-	561.34329	240.2
[M+Na-2H]-	523.30411	220.1
[M]+	502.32889	213.8
[M]-	502.32999	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.33672

220.3

[M+Na]+

525.31866

225.0

[M-H]-

501.32216

218.6

[M+NH4]+

520.36326

239.4

[M+K]+

541.29260

220.7

[M+H-H2O]+

485.32670

213.6

[M+HCOO]-

547.32764

214.2

[M+CH3COO]-

561.34329

240.2

[M+Na-2H]-

523.30411

220.1

[M]+

502.32889

213.8

[M]-

502.32999

213.8

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

2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe