CID 9574233

3-cholestenone isonicotinoyl hydrazone

Structural Information

Molecular Formula
C33H49N3O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC/C(=N\NC(=O)C5=CC=NC=C5)/C4)C)C
InChI
InChI=1S/C33H49N3O/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-25-21-26(35-36-31(37)24-15-19-34-20-16-24)13-17-32(25,4)30(27)14-18-33(28,29)5/h9,15-16,19-20,22-23,27-30H,6-8,10-14,17-18,21H2,1-5H3,(H,36,37)/b35-26+/t23-,27+,28-,29+,30+,32+,33-/m1/s1
InChIKey
TUPXNCLFUFUYOL-JVPBTSDQSA-N
Compound name
N-[(E)-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.38757 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.39485 229.0
[M+Na]+ 526.37679 227.7
[M-H]- 502.38029 233.6
[M+NH4]+ 521.42139 241.9
[M+K]+ 542.35073 221.3
[M+H-H2O]+ 486.38483 217.7
[M+HCOO]- 548.38577 235.6
[M+CH3COO]- 562.40142 253.9
[M+Na-2H]- 524.36224 223.3
[M]+ 503.38702 221.9
[M]- 503.38812 221.9
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.