PubChemLite - Nsc662832 (C24H38BrN5O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])Br

InChI

InChI=1S/C24H38BrN5O5/c1-3-4-5-6-7-8-9-10-11-12-13-18(25)23(32)34-16-20-19(28-29-26)14-21(35-20)30-15-17(2)22(31)27-24(30)33/h15,18-21H,3-14,16H2,1-2H3,(H,27,31,33)/t18?,19-,20+,21+/m0/s1

InChIKey

AHZAVFLAKVLEHT-CIKZGZDFSA-N

Compound name

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

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]+	556.21288	230.2
[M+Na]+	578.19482	234.4
[M-H]-	554.19832	236.9
[M+NH4]+	573.23942	236.1
[M+K]+	594.16876	217.6
[M+H-H2O]+	538.20286	228.3
[M+HCOO]-	600.20380	247.3
[M+CH3COO]-	614.21945	245.9
[M+Na-2H]-	576.18027	229.7
[M]+	555.20505	251.6
[M]-	555.20615	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.21288

230.2

[M+Na]+

578.19482

234.4

[M-H]-

554.19832

236.9

[M+NH4]+

573.23942

236.1

[M+K]+

594.16876

217.6

[M+H-H2O]+

538.20286

228.3

[M+HCOO]-

600.20380

247.3

[M+CH3COO]-

614.21945

245.9

[M+Na-2H]-

576.18027

229.7

[M]+

555.20505

251.6

[M]-

555.20615

251.6

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

Nsc662832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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