PubChemLite - Nsc646443 (C10H13ClN8O4)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])N=[N+]=[N-])Cl

InChI

InChI=1S/C10H13ClN8O4/c1-10(11)7(16-18-13)19(9(22)14-8(10)21)6-2-4(15-17-12)5(3-20)23-6/h4-7,20H,2-3H2,1H3,(H,14,21,22)/t4-,5+,6+,7-,10+/m0/s1

InChIKey

WXLBTVDTGAHQTI-JZISLWQYSA-N

Compound name

(5R,6R)-6-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-chloro-5-methyl-1,3-diazinane-2,4-dione

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]+	345.08211	177.9
[M+Na]+	367.06405	182.2
[M-H]-	343.06755	184.1
[M+NH4]+	362.10865	189.4
[M+K]+	383.03799	170.5
[M+H-H2O]+	327.07209	178.7
[M+HCOO]-	389.07303	198.8
[M+CH3COO]-	403.08868	209.1
[M+Na-2H]-	365.04950	187.0
[M]+	344.07428	170.7
[M]-	344.07538	170.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.08211

177.9

[M+Na]+

367.06405

182.2

[M-H]-

343.06755

184.1

[M+NH4]+

362.10865

189.4

[M+K]+

383.03799

170.5

[M+H-H2O]+

327.07209

178.7

[M+HCOO]-

389.07303

198.8

[M+CH3COO]-

403.08868

209.1

[M+Na-2H]-

365.04950

187.0

[M]+

344.07428

170.7

[M]-

344.07538

170.7

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

Nsc646443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe