CID 3074844

7-beta-(2-chloroethyl-n-nitroso-n-carbonylamino)cholesterol

Structural Information

Molecular Formula
C30H50ClN3O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)NC(=O)N(CCCl)N=O)C
InChI
InChI=1S/C30H50ClN3O3/c1-19(2)7-6-8-20(3)23-9-10-24-27-25(12-14-30(23,24)5)29(4)13-11-22(35)17-21(29)18-26(27)32-28(36)34(33-37)16-15-31/h18-20,22-27,35H,6-17H2,1-5H3,(H,32,36)/t20-,22+,23-,24?,25?,26+,27?,29+,30-/m1/s1
InChIKey
ILVJEJQFZSRDHX-MOQOIKLESA-N
Compound name
1-(2-chloroethyl)-3-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.35406 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.36134 231.7
[M+Na]+ 558.34328 231.0
[M-H]- 534.34678 234.7
[M+NH4]+ 553.38788 246.1
[M+K]+ 574.31722 226.6
[M+H-H2O]+ 518.35132 225.9
[M+HCOO]- 580.35226 235.3
[M+CH3COO]- 594.36791 261.7
[M+Na-2H]- 556.32873 225.7
[M]+ 535.35351 230.6
[M]- 535.35461 230.6
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.