PubChemLite - 2393-53-5 (C25H26O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26O3/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,7,9,11-14H2,1H3/t20-,21-,22+,25+/m1/s1

InChIKey

HKUKRSLIEVXDMS-APDHKMKFSA-N

Compound name

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-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]+	375.19548	192.2
[M+Na]+	397.17742	204.9
[M+NH4]+	392.22202	203.4
[M+K]+	413.15136	195.7
[M-H]-	373.18092	197.6
[M+Na-2H]-	395.16287	197.3
[M]+	374.18765	195.7
[M]-	374.18875	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.19548

192.2

[M+Na]+

397.17742

204.9

[M+NH4]+

392.22202

203.4

[M+K]+

413.15136

195.7

[M-H]-

373.18092

197.6

[M+Na-2H]-

395.16287

197.3

[M]+

374.18765

195.7

[M]-

374.18875

195.7

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

2393-53-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe