PubChemLite - Nsc636365 (C21H26N10O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CCCCCCCC(C1=C(N2C(=N)N=NC2=N1)O)C(=O)OC)C3=C(N4C(=N)N=NC4=N3)O

InChI

InChI=1S/C21H26N10O6/c1-36-16(34)10(12-14(32)30-18(22)26-28-20(30)24-12)8-6-4-3-5-7-9-11(17(35)37-2)13-15(33)31-19(23)27-29-21(31)25-13/h10-11,22-23,32-33H,3-9H2,1-2H3

InChIKey

AZYAGTVTUPXTHF-UHFFFAOYSA-N

Compound name

dimethyl 2,10-bis(5-hydroxy-3-iminoimidazo[2,1-c][1,2,4]triazol-6-yl)undecanedioate

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]+	515.21098	212.8
[M+Na]+	537.19292	218.2
[M-H]-	513.19642	214.4
[M+NH4]+	532.23752	216.0
[M+K]+	553.16686	216.9
[M+H-H2O]+	497.20096	205.1
[M+HCOO]-	559.20190	225.5
[M+CH3COO]-	573.21755	244.7
[M+Na-2H]-	535.17837	207.1
[M]+	514.20315	220.8
[M]-	514.20425	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21098

212.8

[M+Na]+

537.19292

218.2

[M-H]-

513.19642

214.4

[M+NH4]+

532.23752

216.0

[M+K]+

553.16686

216.9

[M+H-H2O]+

497.20096

205.1

[M+HCOO]-

559.20190

225.5

[M+CH3COO]-

573.21755

244.7

[M+Na-2H]-

535.17837

207.1

[M]+

514.20315

220.8

[M]-

514.20425

220.8

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

Nsc636365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe