PubChemLite - Icig 1163 (C14H20ClN3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1COC([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C14H20ClN3O9/c1-7(19)25-10-6-24-13(16-14(22)18(17-23)5-4-15)12(27-9(3)21)11(10)26-8(2)20/h10-13H,4-6H2,1-3H3,(H,16,22)/t10-,11-,12-,13?/m1/s1

InChIKey

QMJJEUBKQJZIGH-PFGBXZAXSA-N

Compound name

[(3R,4R,5R)-4,5-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-3-yl] 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]+	410.09608	184.9
[M+Na]+	432.07802	188.4
[M-H]-	408.08152	191.3
[M+NH4]+	427.12262	195.2
[M+K]+	448.05196	192.0
[M+H-H2O]+	392.08606	178.1
[M+HCOO]-	454.08700	202.3
[M+CH3COO]-	468.10265	232.1
[M+Na-2H]-	430.06347	183.9
[M]+	409.08825	194.0
[M]-	409.08935	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.09608

184.9

[M+Na]+

432.07802

188.4

[M-H]-

408.08152

191.3

[M+NH4]+

427.12262

195.2

[M+K]+

448.05196

192.0

[M+H-H2O]+

392.08606

178.1

[M+HCOO]-

454.08700

202.3

[M+CH3COO]-

468.10265

232.1

[M+Na-2H]-

430.06347

183.9

[M]+

409.08825

194.0

[M]-

409.08935

194.0

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

Icig 1163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe