PubChemLite - Nsc659922 (C21H32BrN5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32BrN5O5/c1-15-13-27(21(30)24-20(15)29)18-12-16(25-26-23)17(32-18)14-31-19(28)10-8-6-4-2-3-5-7-9-11-22/h13,16-18H,2-12,14H2,1H3,(H,24,29,30)/t16-,17+,18+/m0/s1

InChIKey

XPEDGYVKVRCIFP-RCCFBDPRSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 11-bromoundecanoate

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]+	514.16598	216.6
[M+Na]+	536.14792	222.4
[M-H]-	512.15142	223.8
[M+NH4]+	531.19252	224.3
[M+K]+	552.12186	205.6
[M+H-H2O]+	496.15596	215.0
[M+HCOO]-	558.15690	235.6
[M+CH3COO]-	572.17255	237.0
[M+Na-2H]-	534.13337	218.5
[M]+	513.15815	237.7
[M]-	513.15925	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.16598

216.6

[M+Na]+

536.14792

222.4

[M-H]-

512.15142

223.8

[M+NH4]+

531.19252

224.3

[M+K]+

552.12186

205.6

[M+H-H2O]+

496.15596

215.0

[M+HCOO]-

558.15690

235.6

[M+CH3COO]-

572.17255

237.0

[M+Na-2H]-

534.13337

218.5

[M]+

513.15815

237.7

[M]-

513.15925

237.7

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

Nsc659922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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