PubChemLite - Nsc659921 (C22H34BrN5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34BrN5O5/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

UKIHCZVLKVRQKS-IPMKNSEASA-N

Compound name

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

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]+	528.18158	221.0
[M+Na]+	550.16352	226.3
[M-H]-	526.16702	228.0
[M+NH4]+	545.20812	228.1
[M+K]+	566.13746	209.4
[M+H-H2O]+	510.17156	219.2
[M+HCOO]-	572.17250	239.7
[M+CH3COO]-	586.18815	239.8
[M+Na-2H]-	548.14897	222.4
[M]+	527.17375	242.3
[M]-	527.17485	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18158

221.0

[M+Na]+

550.16352

226.3

[M-H]-

526.16702

228.0

[M+NH4]+

545.20812

228.1

[M+K]+

566.13746

209.4

[M+H-H2O]+

510.17156

219.2

[M+HCOO]-

572.17250

239.7

[M+CH3COO]-

586.18815

239.8

[M+Na-2H]-

548.14897

222.4

[M]+

527.17375

242.3

[M]-

527.17485

242.3

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

Nsc659921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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