CID 3058229

Nsc 264402

Structural Information

Molecular Formula
C16H24ClN3O10
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)OC(=O)C)NC(=O)N(CCCl)N=O)OC(=O)C
InChI
InChI=1S/C16H24ClN3O10/c1-8(21)27-7-11-13(28-9(2)22)12(18-16(24)20(19-25)6-5-17)14(29-10(3)23)15(26-4)30-11/h11-15H,5-7H2,1-4H3,(H,18,24)/t11-,12+,13-,14-,15-/m1/s1
InChIKey
IQPDOPNOTVECJO-XLWJZTARSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-6-methoxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.11502 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.12230 194.5
[M+Na]+ 476.10424 197.7
[M-H]- 452.10774 200.8
[M+NH4]+ 471.14884 231.7
[M+K]+ 492.07818 201.8
[M+H-H2O]+ 436.11228 187.6
[M+HCOO]- 498.11322 232.2
[M+CH3COO]- 512.12887 241.5
[M+Na-2H]- 474.08969 192.4
[M]+ 453.11447 206.1
[M]- 453.11557 206.1
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.