CID 489247

(2s)-2-[[2-[(5-carbamoyl-1h-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-5-(dicarboxyamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C25H23N7O9
SMILES
CN1C2=C(C=CC(=C2)C(=O)N[C@@H](CCC(=O)N(C(=O)O)C(=O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)C(=O)N
InChI
InChI=1S/C25H23N7O9/c1-31-17-9-12(22(35)30-15(23(36)37)6-7-20(33)32(24(38)39)25(40)41)3-5-14(17)29-19(31)10-18-27-13-4-2-11(21(26)34)8-16(13)28-18/h2-5,8-9,15H,6-7,10H2,1H3,(H2,26,34)(H,27,28)(H,30,35)(H,36,37)(H,38,39)(H,40,41)/t15-/m0/s1
InChIKey
FVBRPYFVTJEYPJ-HNNXBMFYSA-N
Compound name
(2S)-2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-5-(dicarboxyamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

565.1557 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.16298 219.3
[M+Na]+ 588.14492 223.1
[M-H]- 564.14842 217.3
[M+NH4]+ 583.18952 221.4
[M+K]+ 604.11886 218.7
[M+H-H2O]+ 548.15296 199.3
[M+HCOO]- 610.15390 223.1
[M+CH3COO]- 624.16955 256.6
[M+Na-2H]- 586.13037 228.6
[M]+ 565.15515 249.1
[M]- 565.15625 249.1
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.