CID 46881991

Chembl1077333

Structural Information

Molecular Formula
C45H44N6O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C(=O)C6=CC7=C(C=C6)N(C(=N7)C8=COC=C8)C9CCCC9
InChI
InChI=1S/C45H44N6O6/c52-39(53)20-13-28-11-16-32(17-12-28)46-44(56)45(22-6-23-45)49-43(55)30-15-19-38-36(26-30)48-42(51(38)34-7-2-1-3-8-34)40(54)29-14-18-37-35(25-29)47-41(31-21-24-57-27-31)50(37)33-9-4-5-10-33/h11-21,24-27,33-34H,1-10,22-23H2,(H,46,56)(H,49,55)(H,52,53)/b20-13+
InChIKey
UKINVGRMMLILAH-DEDYPNTBSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.3322 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.33948 252.4
[M+Na]+ 787.32142 247.5
[M-H]- 763.32492 269.4
[M+NH4]+ 782.36602 243.0
[M+K]+ 803.29536 248.8
[M+H-H2O]+ 747.32946 237.5
[M+HCOO]- 809.33040 259.3
[M+CH3COO]- 823.34605 253.1
[M+Na-2H]- 785.30687 240.1
[M]+ 764.33165 258.0
[M]- 764.33275 258.0
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.