95959-20-9 (C23H30O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=C3C=CC(=C4)O)C

InChI

InChI=1S/C23H30O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,12,14,19-21,24H,3-6,8,10-11,13H2,1-2H3/t19-,20+,21+,23+/m1/s1

InChIKey

JBBVWVSEQQRIJR-FBPBVXOASA-N

Compound name

[(8S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

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]+	355.226756	188.9
[M+Na]+	377.208698	194.0
[M-H]-	353.212204	192.3
[M+NH4]+	372.253303	208.0
[M+K]+	393.182638	188.2
[M+H-H2O]+	337.216740	182.0
[M+HCOO]-	399.217681	200.8
[M+CH3COO]-	413.233331	214.8
[M+Na-2H]-	375.194146	188.6
[M]+	354.21893142	187.5
[M]-	354.22002858	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.226756

188.9

[M+Na]+

377.208698

194.0

[M-H]-

353.212204

192.3

[M+NH4]+

372.253303

208.0

[M+K]+

393.182638

188.2

[M+H-H2O]+

337.216740

182.0

[M+HCOO]-

399.217681

200.8

[M+CH3COO]-

413.233331

214.8

[M+Na-2H]-

375.194146

188.6

[M]+

354.21893142

187.5

[M]-

354.22002858

187.5

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

95959-20-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe