CID 117807550

(13s,15r)-15-(3-hydroxypropyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-ol

Structural Information

Molecular Formula
C28H36O3
SMILES
C[C@]12CCC3C(C1[C@@H](CC2O)CCCO)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C28H36O3/c1-28-14-13-24-23-12-10-22(31-18-19-6-3-2-4-7-19)16-20(23)9-11-25(24)27(28)21(8-5-15-29)17-26(28)30/h2-4,6-7,10,12,16,21,24-27,29-30H,5,8-9,11,13-15,17-18H2,1H3/t21-,24?,25?,26?,27?,28-/m1/s1
InChIKey
BTQVGNHUEOUQEX-CRRVHIFRSA-N
Compound name
(13S,15R)-15-(3-hydroxypropyl)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

420.26645 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.27373 207.6
[M+Na]+ 443.25567 219.2
[M+NH4]+ 438.30027 218.2
[M+K]+ 459.22961 209.4
[M-H]- 419.25917 212.6
[M+Na-2H]- 441.24112 211.0
[M]+ 420.26590 210.8
[M]- 420.26700 210.8
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