PubChemLite - 10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (C31H48O6)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CC(C1O)O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)OC)C(=O)O)C)C)C

InChI

InChI=1S/C31H48O6/c1-26(2)21-10-11-30(6)22(28(21,4)17-20(32)23(26)33)9-8-18-19-16-27(3,25(36)37-7)12-14-31(19,24(34)35)15-13-29(18,30)5/h8,19-23,32-33H,9-17H2,1-7H3,(H,34,35)

InChIKey

XINANDRKNJRDBH-UHFFFAOYSA-N

Compound name

10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-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]+	517.35238	219.7
[M+Na]+	539.33432	224.5
[M+NH4]+	534.37892	233.1
[M+K]+	555.30826	209.9
[M-H]-	515.33782	219.5
[M+Na-2H]-	537.31977	222.5
[M]+	516.34455	221.0
[M]-	516.34565	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.35238

219.7

[M+Na]+

539.33432

224.5

[M+NH4]+

534.37892

233.1

[M+K]+

555.30826

209.9

[M-H]-

515.33782

219.5

[M+Na-2H]-

537.31977

222.5

[M]+

516.34455

221.0

[M]-

516.34565

221.0

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

10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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