CID 29923

Ns00126533

Structural Information

Molecular Formula
C21H29ClO3
SMILES
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(CCC34C)O)Cl)C)O
InChI
InChI=1S/C21H29ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,13-16,24-25H,4-9H2,1-3H3
InChIKey
WZTUZRFSDWXDRM-UHFFFAOYSA-N
Compound name
1-(6-chloro-3,17-dihydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1805 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.187776 187.2
[M+Na]+ 387.169718 195.0
[M-H]- 363.173224 189.7
[M+NH4]+ 382.214323 210.3
[M+K]+ 403.143658 187.6
[M+H-H2O]+ 347.177760 183.1
[M+HCOO]- 409.178701 191.0
[M+CH3COO]- 423.194351 195.9
[M+Na-2H]- 385.155166 187.2
[M]+ 364.17995142 184.3
[M]- 364.18104858 184.3
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.