566-66-5 (C21H32O2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C

InChI

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

QWVWXRKHAXWWSV-QGVNFLHTSA-N

Compound name

1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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]+	317.247506	180.8
[M+Na]+	339.229448	185.1
[M-H]-	315.232954	183.5
[M+NH4]+	334.274053	203.2
[M+K]+	355.203388	179.3
[M+H-H2O]+	299.237490	174.7
[M+HCOO]-	361.238431	188.7
[M+CH3COO]-	375.254081	189.1
[M+Na-2H]-	337.214896	179.3
[M]+	316.23968142	173.2
[M]-	316.24077858	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.247506

180.8

[M+Na]+

339.229448

185.1

[M-H]-

315.232954

183.5

[M+NH4]+

334.274053

203.2

[M+K]+

355.203388

179.3

[M+H-H2O]+

299.237490

174.7

[M+HCOO]-

361.238431

188.7

[M+CH3COO]-

375.254081

189.1

[M+Na-2H]-

337.214896

179.3

[M]+

316.23968142

173.2

[M]-

316.24077858

173.2

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

566-66-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe