PubChemLite - Dmp-811 (C23H24N6O2)

Structural Information

Molecular Formula

SMILES

CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CC

InChI

InChI=1S/C23H24N6O2/c1-3-7-20-24-19(4-2)21(23(30)31)29(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-25-27-28-26-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,30,31)(H,25,26,27,28)

InChIKey

OFYWYKMCRWMPPQ-UHFFFAOYSA-N

Compound name

5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

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]+	417.20336	199.9
[M+Na]+	439.18530	208.7
[M-H]-	415.18880	204.4
[M+NH4]+	434.22990	204.1
[M+K]+	455.15924	200.2
[M+H-H2O]+	399.19334	187.7
[M+HCOO]-	461.19428	215.0
[M+CH3COO]-	475.20993	207.5
[M+Na-2H]-	437.17075	197.4
[M]+	416.19553	202.6
[M]-	416.19663	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.20336

199.9

[M+Na]+

439.18530

208.7

[M-H]-

415.18880

204.4

[M+NH4]+

434.22990

204.1

[M+K]+

455.15924

200.2

[M+H-H2O]+

399.19334

187.7

[M+HCOO]-

461.19428

215.0

[M+CH3COO]-

475.20993

207.5

[M+Na-2H]-

437.17075

197.4

[M]+

416.19553

202.6

[M]-

416.19663

202.6

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

Dmp-811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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