CID 162345651

Ns00133413

Structural Information

Molecular Formula
C21H25ClO5
SMILES
C[C@]12CC(=O)[C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)Cl
InChI
InChI=1S/C21H25ClO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-15,23,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18-,19-,20-,21-/m0/s1
InChIKey
YUIHYDNLLBPYFK-XRYUJSLGSA-N
Compound name
(8S,9R,10S,13S,14S,17R)-9-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.13904 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.146316 188.1
[M+Na]+ 415.128258 197.3
[M-H]- 391.131764 190.9
[M+NH4]+ 410.172863 211.6
[M+K]+ 431.102198 190.4
[M+H-H2O]+ 375.136300 184.6
[M+HCOO]- 437.137241 192.6
[M+CH3COO]- 451.152891 215.3
[M+Na-2H]- 413.113706 190.6
[M]+ 392.13849142 187.6
[M]- 392.13958858 187.6
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.