905-30-6 (C23H33NO)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=C4)N5CCCC5)C

InChI

InChI=1S/C23H33NO/c1-22-11-9-17(24-13-3-4-14-24)15-16(22)5-6-18-19-7-8-21(25)23(19,2)12-10-20(18)22/h5,15,18-20H,3-4,6-14H2,1-2H3/t18-,19-,20-,22-,23-/m0/s1

InChIKey

RYMKCRPGXRRYQV-CWMMHYCISA-N

Compound name

(8R,9S,10R,13S,14S)-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

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]+	340.263506	188.8
[M+Na]+	362.245448	193.3
[M-H]-	338.248954	194.7
[M+NH4]+	357.290053	210.9
[M+K]+	378.219388	186.2
[M+H-H2O]+	322.253490	180.0
[M+HCOO]-	384.254431	198.1
[M+CH3COO]-	398.270081	196.9
[M+Na-2H]-	360.230896	184.9
[M]+	339.25568142	180.2
[M]-	339.25677858	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.263506

188.8

[M+Na]+

362.245448

193.3

[M-H]-

338.248954

194.7

[M+NH4]+

357.290053

210.9

[M+K]+

378.219388

186.2

[M+H-H2O]+

322.253490

180.0

[M+HCOO]-

384.254431

198.1

[M+CH3COO]-

398.270081

196.9

[M+Na-2H]-

360.230896

184.9

[M]+

339.25568142

180.2

[M]-

339.25677858

180.2

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

905-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe