PubChemLite - Urea, n-(2-chloroethyl)-n-nitroso-n'-(2,3,4,6-tetra-o-acetyl-beta-d-glucopyranosyl)- (C17H24ClN3O11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	482.11720	198.0
[M+Na]+	504.09914	200.7
[M-H]-	480.10264	235.7
[M+NH4]+	499.14374	238.1
[M+K]+	520.07308	205.5
[M+H-H2O]+	464.10718	191.2
[M+HCOO]-	526.10812	234.0
[M+CH3COO]-	540.12377	246.4
[M+Na-2H]-	502.08459	194.9
[M]+	481.10937	219.6
[M]-	481.11047	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.11720

198.0

[M+Na]+

504.09914

200.7

[M-H]-

480.10264

235.7

[M+NH4]+

499.14374

238.1

[M+K]+

520.07308

205.5

[M+H-H2O]+

464.10718

191.2

[M+HCOO]-

526.10812

234.0

[M+CH3COO]-

540.12377

246.4

[M+Na-2H]-

502.08459

194.9

[M]+

481.10937

219.6

[M]-

481.11047

219.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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