PubChemLite - Theasapogenol e (C30H48O6)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C=O)O)C)C

InChI

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

InChIKey

PADNECYMNLPKRN-UHFFFAOYSA-N

Compound name

3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

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	221.5
[M+Na]+	527.33432	227.8
[M-H]-	503.33782	219.3
[M+NH4]+	522.37892	240.7
[M+K]+	543.30826	222.4
[M+H-H2O]+	487.34236	214.8
[M+HCOO]-	549.34330	215.6
[M+CH3COO]-	563.35895	239.8
[M+Na-2H]-	525.31977	222.2
[M]+	504.34455	216.1
[M]-	504.34565	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.35238

221.5

[M+Na]+

527.33432

227.8

[M-H]-

503.33782

219.3

[M+NH4]+

522.37892

240.7

[M+K]+

543.30826

222.4

[M+H-H2O]+

487.34236

214.8

[M+HCOO]-

549.34330

215.6

[M+CH3COO]-

563.35895

239.8

[M+Na-2H]-

525.31977

222.2

[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.

Theasapogenol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe