CID 502265

Chembl1185541

Structural Information

Molecular Formula
C22H32N10O4
SMILES
CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)CCC(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C
InChI
InChI=1S/C22H32N10O4/c1-31-11-13(9-15(31)21(35)27-7-5-17(23)24)29-19(33)3-4-20(34)30-14-10-16(32(2)12-14)22(36)28-8-6-18(25)26/h9-12H,3-8H2,1-2H3,(H3,23,24)(H3,25,26)(H,27,35)(H,28,36)(H,29,33)(H,30,34)
InChIKey
NZMPBIXULRUKMB-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.2608 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.26808 217.0
[M+Na]+ 523.25002 215.9
[M-H]- 499.25352 222.0
[M+NH4]+ 518.29462 221.4
[M+K]+ 539.22396 215.9
[M+H-H2O]+ 483.25806 205.5
[M+HCOO]- 545.25900 241.4
[M+CH3COO]- 559.27465 264.0
[M+Na-2H]- 521.23547 252.5
[M]+ 500.26025 261.5
[M]- 500.26135 261.5
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.