PubChemLite - Chembl3143184 (C20H29BrN2O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCCCCCCCBr)CO)O

InChI

InChI=1S/C20H29BrN2O5/c21-11-9-7-5-3-1-2-4-6-8-10-15-13-23(20(27)22-19(15)26)18-12-16(25)17(14-24)28-18/h13,16-18,24-25H,1-7,9,11-12,14H2,(H,22,26,27)/t16-,17+,18+/m0/s1

InChIKey

OUYTYINYBMFKOA-RCCFBDPRSA-N

Compound name

5-(11-bromoundec-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	457.13326	192.1
[M+Na]+	479.11520	202.2
[M-H]-	455.11870	191.4
[M+NH4]+	474.15980	199.8
[M+K]+	495.08914	188.3
[M+H-H2O]+	439.12324	183.1
[M+HCOO]-	501.12418	201.0
[M+CH3COO]-	515.13983	222.9
[M+Na-2H]-	477.10065	189.6
[M]+	456.12543	204.9
[M]-	456.12653	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.13326

192.1

[M+Na]+

479.11520

202.2

[M-H]-

455.11870

191.4

[M+NH4]+

474.15980

199.8

[M+K]+

495.08914

188.3

[M+H-H2O]+

439.12324

183.1

[M+HCOO]-

501.12418

201.0

[M+CH3COO]-

515.13983

222.9

[M+Na-2H]-

477.10065

189.6

[M]+

456.12543

204.9

[M]-

456.12653

204.9

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

Chembl3143184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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