PubChemLite - Ns00117682 (C28H36ClN6O7)

Structural Information

Molecular Formula

SMILES

CCCCC1=[N+](C(=C(N1)Cl)CO)CC2=CC=C(C=C2)C3=CC=CC=C3C4NN(N=N4)C5C(C(C(C(O5)C(O)O)O)O)O

InChI

InChI=1S/C28H35ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,26-28,32,36-41H,2-3,8,13-14H2,1H3/p+1

InChIKey

SRIGUAVCZXEAHJ-UHFFFAOYSA-O

Compound name

2-[5-[2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1H-imidazol-3-ium-3-yl]methyl]phenyl]phenyl]-1,5-dihydrotetrazol-2-yl]-6-(dihydroxymethyl)oxane-3,4,5-triol

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]+	604.24068	237.9
[M+Na]+	626.22262	239.6
[M-H]-	602.22612	239.1
[M+NH4]+	621.26722	229.9
[M+K]+	642.19656	227.6
[M+H-H2O]+	586.23066	229.7
[M+HCOO]-	648.23160	231.8
[M+CH3COO]-	662.24725	238.7
[M+Na-2H]-	624.20807	229.8
[M]+	603.23285	234.1
[M]-	603.23395	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.24068

237.9

[M+Na]+

626.22262

239.6

[M-H]-

602.22612

239.1

[M+NH4]+

621.26722

229.9

[M+K]+

642.19656

227.6

[M+H-H2O]+

586.23066

229.7

[M+HCOO]-

648.23160

231.8

[M+CH3COO]-

662.24725

238.7

[M+Na-2H]-

624.20807

229.8

[M]+

603.23285

234.1

[M]-

603.23395

234.1

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

Ns00117682

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe