CID 491289

(2s)-2-[[2-(3-furyl)-1-[(2r)-norbornan-2-yl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C30H28N4O5
SMILES
C1CC2CC1C[C@H]2N3C4=C(C=C(C=C4)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C(=O)O)N=C3C7=COC=C7
InChI
InChI=1S/C30H28N4O5/c35-21-4-5-23-22(13-21)20(14-31-23)12-25(30(37)38)33-29(36)18-3-6-26-24(11-18)32-28(19-7-8-39-15-19)34(26)27-10-16-1-2-17(27)9-16/h3-8,11,13-17,25,27,31,35H,1-2,9-10,12H2,(H,33,36)(H,37,38)/t16?,17?,25-,27+/m0/s1
InChIKey
OAFFPVCXEMXPQR-CXSMBNKNSA-N
Compound name
(2S)-2-[[1-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.206 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.21328 209.1
[M+Na]+ 547.19522 213.3
[M-H]- 523.19872 220.7
[M+NH4]+ 542.23982 219.2
[M+K]+ 563.16916 211.0
[M+H-H2O]+ 507.20326 205.7
[M+HCOO]- 569.20420 222.5
[M+CH3COO]- 583.21985 216.6
[M+Na-2H]- 545.18067 201.1
[M]+ 524.20545 213.3
[M]- 524.20655 213.3
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.