PubChemLite - Ido-in-2 (C29H35N7O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3=CC=CC=C3C4=NNN=N4)N(CC(C)C)CC(C)C

InChI

InChI=1S/C29H35N7O/c1-19(2)17-36(18-20(3)4)27-15-12-22(24-8-6-7-9-25(24)28-32-34-35-33-28)16-26(27)31-29(37)30-23-13-10-21(5)11-14-23/h6-16,19-20H,17-18H2,1-5H3,(H2,30,31,37)(H,32,33,34,35)

InChIKey

CJNMMPAEIYFQIJ-UHFFFAOYSA-N

Compound name

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

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]+	498.29758	222.2
[M+Na]+	520.27952	224.2
[M-H]-	496.28302	229.9
[M+NH4]+	515.32412	223.7
[M+K]+	536.25346	217.8
[M+H-H2O]+	480.28756	208.6
[M+HCOO]-	542.28850	238.9
[M+CH3COO]-	556.30415	251.6
[M+Na-2H]-	518.26497	220.5
[M]+	497.28975	221.9
[M]-	497.29085	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.29758

222.2

[M+Na]+

520.27952

224.2

[M-H]-

496.28302

229.9

[M+NH4]+

515.32412

223.7

[M+K]+

536.25346

217.8

[M+H-H2O]+

480.28756

208.6

[M+HCOO]-

542.28850

238.9

[M+CH3COO]-

556.30415

251.6

[M+Na-2H]-

518.26497

220.5

[M]+

497.28975

221.9

[M]-

497.29085

221.9

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

Ido-in-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe