CID 99591

Urea, n-(2-chloroethyl)-n-nitroso-n'-(2,3,4,6-tetra-o-acetyl-beta-d-glucopyranosyl)-

Structural Information

Molecular Formula
C17H24ClN3O11
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)N(CCCl)N=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C17H24ClN3O11/c1-8(22)28-7-12-13(29-9(2)23)14(30-10(3)24)15(31-11(4)25)16(32-12)19-17(26)21(20-27)6-5-18/h12-16H,5-7H2,1-4H3,(H,19,26)/t12-,13-,14+,15-,16-/m1/s1
InChIKey
AOUKENUMKWIYHM-IBEHDNSVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

481.10992 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.11720 198.3
[M+Na]+ 504.09914 231.6
[M+NH4]+ 499.14374 231.3
[M+K]+ 520.07308 227.3
[M-H]- 480.10264 231.8
[M+Na-2H]- 502.08459 194.5
[M]+ 481.10937 227.8
[M]- 481.11047 227.8
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

patents stripe