PubChemLite - Equilin benzoate (C25H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)[C@@H]1CCC2=O

InChI

InChI=1S/C25H24O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8-10,15,20,22H,7,11-14H2,1H3/t20-,22+,25+/m1/s1

InChIKey

UIXFQXUDHNMOTI-KJWPAHLWSA-N

Compound name

[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate

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]+	373.17983	191.2
[M+Na]+	395.16177	197.3
[M-H]-	371.16527	199.4
[M+NH4]+	390.20637	209.3
[M+K]+	411.13571	190.9
[M+H-H2O]+	355.16981	182.1
[M+HCOO]-	417.17075	205.4
[M+CH3COO]-	431.18640	200.5
[M+Na-2H]-	393.14722	191.9
[M]+	372.17200	188.7
[M]-	372.17310	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.17983

191.2

[M+Na]+

395.16177

197.3

[M-H]-

371.16527

199.4

[M+NH4]+

390.20637

209.3

[M+K]+

411.13571

190.9

[M+H-H2O]+

355.16981

182.1

[M+HCOO]-

417.17075

205.4

[M+CH3COO]-

431.18640

200.5

[M+Na-2H]-

393.14722

191.9

[M]+

372.17200

188.7

[M]-

372.17310

188.7

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

Equilin benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe