CID 3011748

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

Structural Information

Molecular Formula
C22H28N10O4
SMILES
CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)N
InChI
InChI=1S/C22H28N10O4/c1-30-9-12(6-15(30)19(33)26-5-4-18(23)24)27-20(34)16-7-13(10-31(16)2)28-21(35)17-8-14(11-32(17)3)29-22(25)36/h6-11H,4-5H2,1-3H3,(H3,23,24)(H,26,33)(H,27,34)(H,28,35)(H3,25,29,36)
InChIKey
LXZUDQBPEFAQMC-UHFFFAOYSA-N
Compound name
N-(3-amino-3-iminopropyl)-4-[[4-[[4-(carbamoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2295 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.23678 213.3
[M+Na]+ 519.21872 215.1
[M-H]- 495.22222 222.4
[M+NH4]+ 514.26332 219.1
[M+K]+ 535.19266 214.7
[M+H-H2O]+ 479.22676 202.9
[M+HCOO]- 541.22770 238.6
[M+CH3COO]- 555.24335 259.6
[M+Na-2H]- 517.20417 243.6
[M]+ 496.22895 259.0
[M]- 496.23005 259.0
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.