CID 5482963

L-alanine, n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]tyrosyl-

Structural Information

Molecular Formula
C30H32N4O6
SMILES
C[C@@H](C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C30H32N4O6/c1-18(30(38)39)31-29(37)25(15-19-7-10-23(35)11-8-19)33-28(36)20-9-12-26-24(16-20)32-27(21-13-14-40-17-21)34(26)22-5-3-2-4-6-22/h7-14,16-18,22,25,35H,2-6,15H2,1H3,(H,31,37)(H,33,36)(H,38,39)/t18-,25?/m0/s1
InChIKey
OMPLQUSDTKAKIO-CPFIQGLUSA-N
Compound name
(2S)-2-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.23948 223.6
[M+Na]+ 567.22142 222.8
[M-H]- 543.22492 232.7
[M+NH4]+ 562.26602 225.2
[M+K]+ 583.19536 221.0
[M+H-H2O]+ 527.22946 213.8
[M+HCOO]- 589.23040 235.5
[M+CH3COO]- 603.24605 250.1
[M+Na-2H]- 565.20687 218.1
[M]+ 544.23165 222.2
[M]- 544.23275 222.2
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.