CID 71741

Ranimustine

Structural Information

Molecular Formula
C10H18ClN3O7
SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CNC(=O)N(CCCl)N=O)O)O)O
InChI
InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1
InChIKey
AHHFEZNOXOZZQA-ZEBDFXRSSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

194
References

42537
Patents

327.0833 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09058 168.5
[M+Na]+ 350.07252 173.2
[M-H]- 326.07602 171.3
[M+NH4]+ 345.11712 180.6
[M+K]+ 366.04646 173.9
[M+H-H2O]+ 310.08056 162.5
[M+HCOO]- 372.08150 184.4
[M+CH3COO]- 386.09715 211.8
[M+Na-2H]- 348.05797 169.8
[M]+ 327.08275 172.0
[M]- 327.08385 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe