PubChemLite - 10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid (C30H46O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)

InChIKey

CLXOLTFMHAXJST-UHFFFAOYSA-N

Compound name

10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-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	217.0
[M+Na]+	525.31866	221.1
[M+NH4]+	520.36326	230.2
[M+K]+	541.29260	206.7
[M-H]-	501.32216	216.3
[M+Na-2H]-	523.30411	219.5
[M]+	502.32889	217.9
[M]-	502.32999	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.33672

217.0

[M+Na]+

525.31866

221.1

[M+NH4]+

520.36326

230.2

[M+K]+

541.29260

206.7

[M-H]-

501.32216

216.3

[M+Na-2H]-

523.30411

219.5

[M]+

502.32889

217.9

[M]-

502.32999

217.9

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

10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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