PubChemLite - Ec 407-680-1 (C34H49N13O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC=C(C=C2)N=NC(C(=O)C)C(=O)NC3=CC4=C(C=C3)NC(=O)N4)NCCCN(CC)CC

InChI

InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)

InChIKey

XNZJIECTWUBCJT-UHFFFAOYSA-N

Compound name

2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

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]+	688.41542	258.7
[M+Na]+	710.39736	263.4
[M-H]-	686.40086	252.6
[M+NH4]+	705.44196	260.3
[M+K]+	726.37130	256.2
[M+H-H2O]+	670.40540	238.1
[M+HCOO]-	732.40634	261.0
[M+CH3COO]-	746.42199	302.6
[M+Na-2H]-	708.38281	277.7
[M]+	687.40759	295.3
[M]-	687.40869	295.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.41542

258.7

[M+Na]+

710.39736

263.4

[M-H]-

686.40086

252.6

[M+NH4]+

705.44196

260.3

[M+K]+

726.37130

256.2

[M+H-H2O]+

670.40540

238.1

[M+HCOO]-

732.40634

261.0

[M+CH3COO]-

746.42199

302.6

[M+Na-2H]-

708.38281

277.7

[M]+

687.40759

295.3

[M]-

687.40869

295.3

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

Ec 407-680-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe