CID 500993

Chembl318353

Structural Information

Molecular Formula
C20H18N6O4
SMILES
CN1C2=C(C=CC(=C2)C(=O)NCC(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)C(=O)N
InChI
InChI=1S/C20H18N6O4/c1-26-15-7-11(20(30)22-9-18(27)28)3-5-13(15)25-17(26)8-16-23-12-4-2-10(19(21)29)6-14(12)24-16/h2-7H,8-9H2,1H3,(H2,21,29)(H,22,30)(H,23,24)(H,27,28)
InChIKey
PDQAWZCYKZYGML-UHFFFAOYSA-N
Compound name
2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.13895 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14623 192.6
[M+Na]+ 429.12817 201.3
[M-H]- 405.13167 195.8
[M+NH4]+ 424.17277 201.4
[M+K]+ 445.10211 195.8
[M+H-H2O]+ 389.13621 183.9
[M+HCOO]- 451.13715 210.2
[M+CH3COO]- 465.15280 201.2
[M+Na-2H]- 427.11362 193.4
[M]+ 406.13840 195.8
[M]- 406.13950 195.8
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.