CID 3074840

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

Structural Information

Molecular Formula
C32H54ClN3O3
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)CCNC(=O)N(CCCl)N=O)C
InChI
InChI=1S/C32H54ClN3O3/c1-21(2)7-6-8-22(3)26-9-10-27-29-23(13-17-34-30(38)36(35-39)18-16-33)19-24-20-25(37)11-14-31(24,4)28(29)12-15-32(26,27)5/h19,21-23,25-29,37H,6-18,20H2,1-5H3,(H,34,38)/t22-,23+,25+,26-,27?,28?,29?,31+,32-/m1/s1
InChIKey
XTCOHWUSVRKHQA-ZSVLFXOESA-N
Compound name
1-(2-chloroethyl)-3-[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]ethyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.3854 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.39268 240.0
[M+Na]+ 586.37462 238.4
[M-H]- 562.37812 242.5
[M+NH4]+ 581.41922 253.2
[M+K]+ 602.34856 233.7
[M+H-H2O]+ 546.38266 233.9
[M+HCOO]- 608.38360 242.9
[M+CH3COO]- 622.39925 267.3
[M+Na-2H]- 584.36007 233.0
[M]+ 563.38485 239.5
[M]- 563.38595 239.5
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.