CID 3011749

1h-pyrrole-2,4-dicarboxamide, n2-[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]-1-methyl-

Structural Information

Molecular Formula
C28H33N11O5
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C)C)C(=O)N
InChI
InChI=1S/C28H33N11O5/c1-36-11-15(24(31)40)7-19(36)26(42)33-17-9-21(38(3)13-17)28(44)35-18-10-22(39(4)14-18)27(43)34-16-8-20(37(2)12-16)25(41)32-6-5-23(29)30/h7-14H,5-6H2,1-4H3,(H3,29,30)(H2,31,40)(H,32,41)(H,33,42)(H,34,43)(H,35,44)
InChIKey
LOMOLWXPTIIIRA-UHFFFAOYSA-N
Compound name
2-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)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

603.2666 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.27388 246.4
[M+Na]+ 626.25582 252.9
[M-H]- 602.25932 246.6
[M+NH4]+ 621.30042 250.4
[M+K]+ 642.22976 256.6
[M+H-H2O]+ 586.26386 226.1
[M+HCOO]- 648.26480 251.0
[M+CH3COO]- 662.28045 254.1
[M+Na-2H]- 624.24127 257.6
[M]+ 603.26605 281.7
[M]- 603.26715 281.7
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.

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No patent data available for this compound.