PubChemLite - Tomentosic acid (C30H48O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C

InChI

InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

InChIKey

IFIQVSCCFRXSJV-UHFFFAOYSA-N

Compound name

1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,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]+	505.35238	215.6
[M+Na]+	527.33432	220.3
[M+NH4]+	522.37892	228.9
[M+K]+	543.30826	205.9
[M-H]-	503.33782	215.0
[M+Na-2H]-	525.31977	217.9
[M]+	504.34455	216.7
[M]-	504.34565	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.35238

215.6

[M+Na]+

527.33432

220.3

[M+NH4]+

522.37892

228.9

[M+K]+

543.30826

205.9

[M-H]-

503.33782

215.0

[M+Na-2H]-

525.31977

217.9

[M]+

504.34455

216.7

[M]-

504.34565

216.7

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

Tomentosic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe