CID 200385

1906-01-0

Structural Information

Molecular Formula
C21H31ClO
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.20633 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe