PubChemLite - Para-phenyl bis-netropsin (C37H43N15O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CN(C(=C4)NC(=O)C5=CN(C(=C5)NC(=O)CNC(=N)N)C)C

InChI

InChI=1S/C37H43N15O6/c1-49-19-25(13-26(49)35(57)42-10-9-28(38)39)46-36(58)27-14-24(18-50(27)2)45-32(54)20-5-7-23(8-6-20)44-33(55)21-12-30(52(4)16-21)48-34(56)22-11-29(51(3)17-22)47-31(53)15-43-37(40)41/h5-8,11-14,16-19H,9-10,15H2,1-4H3,(H3,38,39)(H,42,57)(H,44,55)(H,45,54)(H,46,58)(H,47,53)(H,48,56)(H4,40,41,43)

InChIKey

KVBQULSFSSDEKF-UHFFFAOYSA-N

Compound name

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[[5-[[5-[(2-carbamimidamidoacetyl)amino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide

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]+	794.35933	285.7
[M+Na]+	816.34127	290.2
[M-H]-	792.34477	287.4
[M+NH4]+	811.38587	289.6
[M+K]+	832.31521	296.2
[M+H-H2O]+	776.34931	263.1
[M+HCOO]-	838.35025	289.0
[M+CH3COO]-	852.36590	290.9
[M+Na-2H]-	814.32672	305.6
[M]+	793.35150	328.5
[M]-	793.35260	328.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.35933

285.7

[M+Na]+

816.34127

290.2

[M-H]-

792.34477

287.4

[M+NH4]+

811.38587

289.6

[M+K]+

832.31521

296.2

[M+H-H2O]+

776.34931

263.1

[M+HCOO]-

838.35025

289.0

[M+CH3COO]-

852.36590

290.9

[M+Na-2H]-

814.32672

305.6

[M]+

793.35150

328.5

[M]-

793.35260

328.5

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

Para-phenyl bis-netropsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe