PubChemLite - (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (C22H32O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1

InChIKey

XVPJEGGIGJLDQK-HOFZUOGSSA-N

Compound name

(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

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]+	329.24751	183.4
[M+Na]+	351.22945	187.9
[M-H]-	327.23295	187.3
[M+NH4]+	346.27405	205.9
[M+K]+	367.20339	182.1
[M+H-H2O]+	311.23749	176.8
[M+HCOO]-	373.23843	192.6
[M+CH3COO]-	387.25408	192.0
[M+Na-2H]-	349.21490	181.8
[M]+	328.23968	177.2
[M]-	328.24078	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.24751

183.4

[M+Na]+

351.22945

187.9

[M-H]-

327.23295

187.3

[M+NH4]+

346.27405

205.9

[M+K]+

367.20339

182.1

[M+H-H2O]+

311.23749

176.8

[M+HCOO]-

373.23843

192.6

[M+CH3COO]-

387.25408

192.0

[M+Na-2H]-

349.21490

181.8

[M]+

328.23968

177.2

[M]-

328.24078

177.2

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

(2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe