PubChemLite - Ec 614-818-6 (C31H36N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCNC(=O)NC1=C(N(N=C1)C)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C31H36N6O3/c1-30(2,3)40-29(39)33-21-20-32-28(38)35-26-22-34-37(4)27(26)36-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,36H,20-21H2,1-4H3,(H,33,39)(H2,32,35,38)

InChIKey

BJTYSZPIWGFSKV-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl]carbamate

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]+	541.29218	227.3
[M+Na]+	563.27412	226.8
[M-H]-	539.27762	236.8
[M+NH4]+	558.31872	229.0
[M+K]+	579.24806	222.5
[M+H-H2O]+	523.28216	214.9
[M+HCOO]-	585.28310	246.2
[M+CH3COO]-	599.29875	255.9
[M+Na-2H]-	561.25957	231.6
[M]+	540.28435	226.8
[M]-	540.28545	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.29218

227.3

[M+Na]+

563.27412

226.8

[M-H]-

539.27762

236.8

[M+NH4]+

558.31872

229.0

[M+K]+

579.24806

222.5

[M+H-H2O]+

523.28216

214.9

[M+HCOO]-

585.28310

246.2

[M+CH3COO]-

599.29875

255.9

[M+Na-2H]-

561.25957

231.6

[M]+

540.28435

226.8

[M]-

540.28545

226.8

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

Ec 614-818-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe