PubChemLite - Chembl3581943 (C30H46O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=C)C=O

InChI

InChI=1S/C30H46O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1

InChIKey

UULYNHWOJRYOFT-BHMAJAPKSA-N

Compound name

2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal

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]+	439.35708	209.0
[M+Na]+	461.33902	214.0
[M-H]-	437.34252	212.3
[M+NH4]+	456.38362	233.3
[M+K]+	477.31296	206.0
[M+H-H2O]+	421.34706	200.5
[M+HCOO]-	483.34800	210.4
[M+CH3COO]-	497.36365	214.9
[M+Na-2H]-	459.32447	205.2
[M]+	438.34925	201.2
[M]-	438.35035	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.35708

209.0

[M+Na]+

461.33902

214.0

[M-H]-

437.34252

212.3

[M+NH4]+

456.38362

233.3

[M+K]+

477.31296

206.0

[M+H-H2O]+

421.34706

200.5

[M+HCOO]-

483.34800

210.4

[M+CH3COO]-

497.36365

214.9

[M+Na-2H]-

459.32447

205.2

[M]+

438.34925

201.2

[M]-

438.35035

201.2

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

Chembl3581943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe