PubChemLite - 1906-01-0 (C21H31ClO)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)Cl)C)C

InChI

InChI=1S/C21H31ClO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

OIDXWRLKJLJKRZ-QGVNFLHTSA-N

Compound name

1-[(3S,8S,9S,10R,13S,14S,17S)-3-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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]+	335.21361	185.0
[M+Na]+	357.19555	190.6
[M-H]-	333.19905	188.9
[M+NH4]+	352.24015	208.2
[M+K]+	373.16949	183.2
[M+H-H2O]+	317.20359	179.0
[M+HCOO]-	379.20453	189.8
[M+CH3COO]-	393.22018	193.6
[M+Na-2H]-	355.18100	183.0
[M]+	334.20578	179.7
[M]-	334.20688	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.21361

185.0

[M+Na]+

357.19555

190.6

[M-H]-

333.19905

188.9

[M+NH4]+

352.24015

208.2

[M+K]+

373.16949

183.2

[M+H-H2O]+

317.20359

179.0

[M+HCOO]-

379.20453

189.8

[M+CH3COO]-

393.22018

193.6

[M+Na-2H]-

355.18100

183.0

[M]+

334.20578

179.7

[M]-

334.20688

179.7

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

1906-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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