CID 3011750

1h-pyrrole-2,4-dicarboxamide, n2-[5-[[[5-[[[5-[[[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-1-methyl-

Structural Information

Molecular Formula
C34H39N13O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCC(=N)N)C)C)C)C)C(=O)N
InChI
InChI=1S/C34H39N13O6/c1-43-13-18(29(37)48)8-23(43)31(50)39-20-10-25(45(3)15-20)33(52)41-22-12-27(47(5)17-22)34(53)42-21-11-26(46(4)16-21)32(51)40-19-9-24(44(2)14-19)30(49)38-7-6-28(35)36/h8-17H,6-7H2,1-5H3,(H3,35,36)(H2,37,48)(H,38,49)(H,39,50)(H,40,51)(H,41,52)(H,42,53)
InChIKey
YGGYZJAXNTYQTR-UHFFFAOYSA-N
Compound name
2-N-[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.31464 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.32192 267.8
[M+Na]+ 748.30386 274.4
[M-H]- 724.30736 268.9
[M+NH4]+ 743.34846 272.0
[M+K]+ 764.27780 279.5
[M+H-H2O]+ 708.31190 246.6
[M+HCOO]- 770.31284 271.9
[M+CH3COO]- 784.32849 274.3
[M+Na-2H]- 746.28931 276.9
[M]+ 725.31409 306.0
[M]- 725.31519 306.0
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.