PubChemLite - Nsc662830 (C22H34BrFN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34BrFN2O5/c1-16-14-26(22(29)25-21(16)28)19-13-17(24)18(31-19)15-30-20(27)11-9-7-5-3-2-4-6-8-10-12-23/h14,17-19H,2-13,15H2,1H3,(H,25,28,29)/t17-,18+,19+/m0/s1

InChIKey

VDUHZOLZMUYXPN-IPMKNSEASA-N

Compound name

[(2R,3S,5R)-3-fluoro-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]+	505.17078	214.1
[M+Na]+	527.15272	221.7
[M-H]-	503.15622	217.5
[M+NH4]+	522.19732	222.4
[M+K]+	543.12666	209.2
[M+H-H2O]+	487.16076	209.9
[M+HCOO]-	549.16170	225.8
[M+CH3COO]-	563.17735	233.1
[M+Na-2H]-	525.13817	209.8
[M]+	504.16295	236.8
[M]-	504.16405	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17078

214.1

[M+Na]+

527.15272

221.7

[M-H]-

503.15622

217.5

[M+NH4]+

522.19732

222.4

[M+K]+

543.12666

209.2

[M+H-H2O]+

487.16076

209.9

[M+HCOO]-

549.16170

225.8

[M+CH3COO]-

563.17735

233.1

[M+Na-2H]-

525.13817

209.8

[M]+

504.16295

236.8

[M]-

504.16405

236.8

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

Nsc662830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe