CID 491218

Schembl5122299

Structural Information

Molecular Formula
C29H30N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C29H30N4O6/c34-26(35)16-30-21-9-6-18(7-10-21)14-24(29(37)38)32-28(36)19-8-11-25-23(15-19)31-27(20-12-13-39-17-20)33(25)22-4-2-1-3-5-22/h6-13,15,17,22,24,30H,1-5,14,16H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1
InChIKey
HYTQLHPKQNHBOW-DEOSSOPVSA-N
Compound name
(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

530.21655 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22383 219.1
[M+Na]+ 553.20577 219.1
[M-H]- 529.20927 228.2
[M+NH4]+ 548.25037 221.3
[M+K]+ 569.17971 216.6
[M+H-H2O]+ 513.21381 209.1
[M+HCOO]- 575.21475 232.3
[M+CH3COO]- 589.23040 247.0
[M+Na-2H]- 551.19122 215.1
[M]+ 530.21600 218.0
[M]- 530.21710 218.0
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

patents stripe