CID 456633

(14r)-17-[(1r)-3-(1h-imidazol-2-yl)-1-methyl-propyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C29H46N2O
SMILES
C[C@H](CCC1=NC=CN1)C2CC[C@@]3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C
InChI
InChI=1S/C29H46N2O/c1-19(7-10-25-30-17-18-31-25)20-11-15-29(6)22-8-9-23-26(2,3)24(32)13-14-27(23,4)21(22)12-16-28(20,29)5/h17-20,23-24,32H,7-16H2,1-6H3,(H,30,31)/t19-,20?,23?,24?,27?,28?,29+/m1/s1
InChIKey
AUDPHZXRKNUGBV-GNILRVMPSA-N
Compound name
(14R)-17-[(2R)-4-(1H-imidazol-2-yl)butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.36102 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.36830 214.6
[M+Na]+ 461.35024 219.4
[M-H]- 437.35374 216.8
[M+NH4]+ 456.39484 234.3
[M+K]+ 477.32418 211.1
[M+H-H2O]+ 421.35828 205.5
[M+HCOO]- 483.35922 217.8
[M+CH3COO]- 497.37487 219.9
[M+Na-2H]- 459.33569 209.0
[M]+ 438.36047 208.2
[M]- 438.36157 208.2
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

No patent data available for this compound.