CID 508496

1h-pyrrole-2-carboxamide, n-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1h-pyrrol-3-yl]-4-[[[4-[[[4-[[[4-[[(3-amino-3-iminopropyl)amino]carbonyl]-1h-pyrrol-2-yl]amino]carbonyl]-1h-pyrrol-2-yl]amino]carbonyl]phenyl]acetyl]amino]-

Structural Information

Molecular Formula
C35H38N14O6
SMILES
C1=CC(=CC=C1CC(=O)NC2=CNC(=C2)C(=O)NC3=CNC(=C3)C(=O)NCCC(=N)N)C(=O)NC4=CC(=CN4)C(=O)NC5=CC(=CN5)C(=O)NCCC(=N)N
InChI
InChI=1S/C35H38N14O6/c36-26(37)5-7-40-31(51)20-10-28(44-14-20)49-33(53)21-11-29(45-15-21)48-32(52)19-3-1-18(2-4-19)9-30(50)46-22-12-25(43-16-22)35(55)47-23-13-24(42-17-23)34(54)41-8-6-27(38)39/h1-4,10-17,42-45H,5-9H2,(H3,36,37)(H3,38,39)(H,40,51)(H,41,54)(H,46,50)(H,47,55)(H,48,52)(H,49,53)
InChIKey
WMXRMDBGGNRECS-UHFFFAOYSA-N
Compound name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.3099 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.31718 267.6
[M+Na]+ 773.29912 271.0
[M-H]- 749.30262 267.9
[M+NH4]+ 768.34372 270.9
[M+K]+ 789.27306 280.0
[M+H-H2O]+ 733.30716 243.7
[M+HCOO]- 795.30810 270.7
[M+CH3COO]- 809.32375 273.0
[M+Na-2H]- 771.28457 284.6
[M]+ 750.30935 307.3
[M]- 750.31045 307.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.