CID 3074842

7-alpha-(2-chloroethyl-n-nitroso-n-carbonylaminomethyl)cholesterol

Structural Information

Molecular Formula
C31H52ClN3O3
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)CNC(=O)N(CCCl)N=O)C
InChI
InChI=1S/C31H52ClN3O3/c1-20(2)7-6-8-21(3)25-9-10-26-28-22(19-33-29(37)35(34-38)16-15-32)17-23-18-24(36)11-13-30(23,4)27(28)12-14-31(25,26)5/h17,20-22,24-28,36H,6-16,18-19H2,1-5H3,(H,33,37)/t21-,22+,24+,25-,26?,27?,28?,30+,31-/m1/s1
InChIKey
CUJNUGZLQFCYEJ-AFXXTYPDSA-N
Compound name
1-(2-chloroethyl)-3-[[(3S,7S,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]methyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.3697 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.37698 235.8
[M+Na]+ 572.35892 234.7
[M-H]- 548.36242 238.6
[M+NH4]+ 567.40352 249.7
[M+K]+ 588.33286 230.1
[M+H-H2O]+ 532.36696 229.9
[M+HCOO]- 594.36790 239.2
[M+CH3COO]- 608.38355 264.5
[M+Na-2H]- 570.34437 229.4
[M]+ 549.36915 235.0
[M]- 549.37025 235.0
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.