CID 3074841

7-beta-(2-n-(2-chloroethyl-n-nitroso-n-carbonyl)amino(hydroxymethyl)ethyl)cholesterol

Structural Information

Molecular Formula
C33H56ClN3O4
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)C(CNC(=O)N(CCCl)N=O)CO)C
InChI
InChI=1S/C33H56ClN3O4/c1-21(2)7-6-8-22(3)27-9-10-28-30-26(23(20-38)19-35-31(40)37(36-41)16-15-34)18-24-17-25(39)11-13-32(24,4)29(30)12-14-33(27,28)5/h18,21-23,25-30,38-39H,6-17,19-20H2,1-5H3,(H,35,40)/t22-,23?,25+,26-,27-,28?,29?,30?,32+,33-/m1/s1
InChIKey
ZEJUTJNGMIKUTK-BPXUUHLCSA-N
Compound name
1-(2-chloroethyl)-3-[3-hydroxy-2-[(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]propyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.39594 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.40322 244.7
[M+Na]+ 616.38516 241.8
[M-H]- 592.38866 245.7
[M+NH4]+ 611.42976 255.9
[M+K]+ 632.35910 238.0
[M+H-H2O]+ 576.39320 239.7
[M+HCOO]- 638.39414 245.1
[M+CH3COO]- 652.40979 271.1
[M+Na-2H]- 614.37061 236.8
[M]+ 593.39539 243.9
[M]- 593.39649 243.9
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.