CID 11820991

Cholestan-6-one, 3-hydroxy-, phenylhydrazone, (3b,8x,9x)-

Structural Information

Molecular Formula
C33H52N2O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2C/C(=N\NC4=CC=CC=C4)/C5[C@@]3(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C33H52N2O/c1-22(2)10-9-11-23(3)27-14-15-28-26-21-31(35-34-24-12-7-6-8-13-24)30-20-25(36)16-18-33(30,5)29(26)17-19-32(27,28)4/h6-8,12-13,22-23,25-30,34,36H,9-11,14-21H2,1-5H3/b35-31+/t23-,25+,26?,27-,28+,29?,30?,32-,33-/m1/s1
InChIKey
PFVUIQYXERGOMR-QJIBNUOWSA-N
Compound name
(3S,6E,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(phenylhydrazinylidene)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.40796 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.41524 226.5
[M+Na]+ 515.39718 224.9
[M-H]- 491.40068 231.0
[M+NH4]+ 510.44178 240.9
[M+K]+ 531.37112 217.8
[M+H-H2O]+ 475.40522 216.8
[M+HCOO]- 537.40616 232.1
[M+CH3COO]- 551.42181 251.3
[M+Na-2H]- 513.38263 219.9
[M]+ 492.40741 217.4
[M]- 492.40851 217.4
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.