CID 107563

4594-30-3

Structural Information

Molecular Formula
C21H29ClO2
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@@]34C)Cl)C
InChI
InChI=1S/C21H29ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15+,16-,17+,19+,20+,21-/m0/s1
InChIKey
ICTXWOSKTZKFBH-XHOBZQISSA-N
Compound name
(6R,8S,9R,10S,13S,14S,17S)-17-acetyl-6-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1856 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.19288 185.5
[M+Na]+ 371.17482 192.2
[M-H]- 347.17832 189.9
[M+NH4]+ 366.21942 208.4
[M+K]+ 387.14876 185.0
[M+H-H2O]+ 331.18286 180.2
[M+HCOO]- 393.18380 190.7
[M+CH3COO]- 407.19945 194.5
[M+Na-2H]- 369.16027 183.5
[M]+ 348.18505 181.6
[M]- 348.18615 181.6
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

No patent data available for this compound.