CID 482856

Bis{1h-pyrrole-2-carboxamide, 4-((((aminoiminomethyl)amino)acetyl)amino)-n-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1h-pyrrol-3-yl)-1-methyl-}

Structural Information

Molecular Formula
C32H41N15O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CNC(=O)C3=CN(C(=C3)NC(=O)C4=CN(C(=C4)NC(=O)CN=C(N)N)C)C
InChI
InChI=1S/C32H41N15O6/c1-44-16-20(10-21(44)30(52)37-6-5-23(33)34)41-31(53)22-9-19(15-45(22)2)40-26(48)11-38-28(50)17-7-25(47(4)13-17)43-29(51)18-8-24(46(3)14-18)42-27(49)12-39-32(35)36/h7-10,13-16H,5-6,11-12H2,1-4H3,(H3,33,34)(H,37,52)(H,38,50)(H,40,48)(H,41,53)(H,42,49)(H,43,51)(H4,35,36,39)
InChIKey
LGOXFGMYXVLKDW-UHFFFAOYSA-N
Compound name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[[5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]acetyl]amino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.3364 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.34368 276.5
[M+Na]+ 754.32562 279.5
[M-H]- 730.32912 276.9
[M+NH4]+ 749.37022 279.7
[M+K]+ 770.29956 286.7
[M+H-H2O]+ 714.33366 254.8
[M+HCOO]- 776.33460 279.3
[M+CH3COO]- 790.35025 281.4
[M+Na-2H]- 752.31107 295.3
[M]+ 731.33585 315.6
[M]- 731.33695 315.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.