CID 11069352

(3s,8r,9s,10r,13s,14s)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C19H27IO
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4I)C)O
InChI
InChI=1S/C19H27IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,6,13-16,21H,4-5,7-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKey
DHZJEYGWSNDRGN-USOAJAOKSA-N
Compound name
(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

102
Patents

398.11066 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11794 167.8
[M+Na]+ 421.09988 167.1
[M-H]- 397.10338 164.1
[M+NH4]+ 416.14448 186.4
[M+K]+ 437.07382 166.8
[M+H-H2O]+ 381.10792 158.1
[M+HCOO]- 443.10886 174.3
[M+CH3COO]- 457.12451 173.7
[M+Na-2H]- 419.08533 158.6
[M]+ 398.11011 158.8
[M]- 398.11121 158.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe