PubChemLite - Nsc665358 (C22H34ClN5O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCl)N=[N+]=[N-]

InChI

InChI=1S/C22H34ClN5O5/c1-16-14-28(22(31)25-21(16)30)19-13-17(26-27-24)18(33-19)15-32-20(29)11-9-7-5-3-2-4-6-8-10-12-23/h14,17-19H,2-13,15H2,1H3,(H,25,30,31)/t17-,18+,19+/m0/s1

InChIKey

DDWWDLZVLXRFJG-IPMKNSEASA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-chlorododecanoate

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]+	484.23213	222.9
[M+Na]+	506.21407	226.0
[M-H]-	482.21757	227.5
[M+NH4]+	501.25867	228.4
[M+K]+	522.18801	216.3
[M+H-H2O]+	466.22211	217.0
[M+HCOO]-	528.22305	239.5
[M+CH3COO]-	542.23870	237.0
[M+Na-2H]-	504.19952	222.6
[M]+	483.22430	227.7
[M]-	483.22540	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.23213

222.9

[M+Na]+

506.21407

226.0

[M-H]-

482.21757

227.5

[M+NH4]+

501.25867

228.4

[M+K]+

522.18801

216.3

[M+H-H2O]+

466.22211

217.0

[M+HCOO]-

528.22305

239.5

[M+CH3COO]-

542.23870

237.0

[M+Na-2H]-

504.19952

222.6

[M]+

483.22430

227.7

[M]-

483.22540

227.7

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

Nsc665358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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