PubChemLite - Isothankunic acid (C30H48O6)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CC(C5(C4(CCC(C5(C)CO)O)C)O)O)C)C2C1C)C)C(=O)O

InChI

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

InChIKey

BMPKVVLYKVNDQD-UHFFFAOYSA-N

Compound name

8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-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	222.4
[M+Na]+	527.33432	227.6
[M-H]-	503.33782	219.8
[M+NH4]+	522.37892	241.2
[M+K]+	543.30826	222.7
[M+H-H2O]+	487.34236	215.9
[M+HCOO]-	549.34330	215.6
[M+CH3COO]-	563.35895	239.4
[M+Na-2H]-	525.31977	222.5
[M]+	504.34455	216.1
[M]-	504.34565	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.35238

222.4

[M+Na]+

527.33432

227.6

[M-H]-

503.33782

219.8

[M+NH4]+

522.37892

241.2

[M+K]+

543.30826

222.7

[M+H-H2O]+

487.34236

215.9

[M+HCOO]-

549.34330

215.6

[M+CH3COO]-

563.35895

239.4

[M+Na-2H]-

525.31977

222.5

[M]+

504.34455

216.1

[M]-

504.34565

216.1

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

Isothankunic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe