CID 6473820

(2e)-n-[2-(n-{2-[n-(3-cyanopropyl)carbamoyl]-1-methylimidazol-4-yl}carbamoyl)-1-methylimidazol-4-yl]-n'-[2-(n-{2-[n-(3-cyanopropyl)carbamoyl]-1-methylimidazol-4-yl}carbamoyl)-1-methylimidazol-4-yl]but-2-ene-1,4-diamide

Structural Information

Molecular Formula
C32H36N16O6
SMILES
CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NCCCC#N)C)NC(=O)/C=C/C(=O)NC3=CN(C(=N3)C(=O)NC4=CN(C(=N4)C(=O)NCCCC#N)C)C
InChI
InChI=1S/C32H36N16O6/c1-45-17-21(41-25(45)29(51)35-13-7-5-11-33)43-31(53)27-39-19(15-47(27)3)37-23(49)9-10-24(50)38-20-16-48(4)28(40-20)32(54)44-22-18-46(2)26(42-22)30(52)36-14-8-6-12-34/h9-10,15-18H,5-8,13-14H2,1-4H3,(H,35,51)(H,36,52)(H,37,49)(H,38,50)(H,43,53)(H,44,54)/b10-9+
InChIKey
YVZLGKHXZRJPNU-MDZDMXLPSA-N
Compound name
(E)-N,N'-bis[2-[[2-(3-cyanopropylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.30035 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.30763 295.9
[M+Na]+ 763.28957 296.5
[M-H]- 739.29307 281.8
[M+NH4]+ 758.33417 293.0
[M+K]+ 779.26351 293.7
[M+H-H2O]+ 723.29761 278.5
[M+HCOO]- 785.29855 292.9
[M+CH3COO]- 799.31420 294.3
[M+Na-2H]- 761.27502 292.9
[M]+ 740.29980 311.1
[M]- 740.30090 311.1
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.