PubChemLite - Nsc671056 (C21H32ClN5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32ClN5O6/c1-15-13-27(21(30)24-20(15)29)18-12-16(25-26-23)17(33-18)14-32-19(28)8-11-31-10-7-5-3-2-4-6-9-22/h13,16-18H,2-12,14H2,1H3,(H,24,29,30)/t16-,17+,18+/m0/s1

InChIKey

HFOURPHQOMINAQ-RCCFBDPRSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(8-chlorooctoxy)propanoate

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]+	486.21138	219.9
[M+Na]+	508.19332	223.1
[M-H]-	484.19682	224.7
[M+NH4]+	503.23792	225.2
[M+K]+	524.16726	214.3
[M+H-H2O]+	468.20136	214.1
[M+HCOO]-	530.20230	237.1
[M+CH3COO]-	544.21795	236.2
[M+Na-2H]-	506.17877	220.6
[M]+	485.20355	225.7
[M]-	485.20465	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.21138

219.9

[M+Na]+

508.19332

223.1

[M-H]-

484.19682

224.7

[M+NH4]+

503.23792

225.2

[M+K]+

524.16726

214.3

[M+H-H2O]+

468.20136

214.1

[M+HCOO]-

530.20230

237.1

[M+CH3COO]-

544.21795

236.2

[M+Na-2H]-

506.17877

220.6

[M]+

485.20355

225.7

[M]-

485.20465

225.7

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

Nsc671056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe