PubChemLite - 15140-27-9 (C25H34O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4CCCCC4)CCC5=C3C=CC(=C5)O

InChI

InChI=1S/C25H34O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h8,10,15-16,20-23,26H,2-7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

InChIKey

IVRCALGRJCHPRV-BZDYCCQFSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate

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]+	383.25808	195.8
[M+Na]+	405.24002	197.1
[M-H]-	381.24352	200.7
[M+NH4]+	400.28462	212.5
[M+K]+	421.21396	191.0
[M+H-H2O]+	365.24806	187.3
[M+HCOO]-	427.24900	202.4
[M+CH3COO]-	441.26465	202.1
[M+Na-2H]-	403.22547	192.2
[M]+	382.25025	186.4
[M]-	382.25135	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.25808

195.8

[M+Na]+

405.24002

197.1

[M-H]-

381.24352

200.7

[M+NH4]+

400.28462

212.5

[M+K]+

421.21396

191.0

[M+H-H2O]+

365.24806

187.3

[M+HCOO]-

427.24900

202.4

[M+CH3COO]-

441.26465

202.1

[M+Na-2H]-

403.22547

192.2

[M]+

382.25025

186.4

[M]-

382.25135

186.4

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

15140-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe