CID 491236

L-phenylalanine, n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-4-[(2-hydroxy-3,4-dioxo-1-cyclobuten-1-yl)amino]-, methyl ester

Structural Information

Molecular Formula
C32H30N4O7
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)NC2=C(C(=O)C2=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C32H30N4O7/c1-42-32(41)24(15-18-7-10-21(11-8-18)33-26-27(37)29(39)28(26)38)35-31(40)19-9-12-25-23(16-19)34-30(20-13-14-43-17-20)36(25)22-5-3-2-4-6-22/h7-14,16-17,22,24,33,37H,2-6,15H2,1H3,(H,35,40)/t24-/m0/s1
InChIKey
KMUUKQWPAFHYAF-DEOSSOPVSA-N
Compound name
methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.21868 234.3
[M+Na]+ 605.20062 234.6
[M-H]- 581.20412 247.5
[M+NH4]+ 600.24522 228.9
[M+K]+ 621.17456 236.2
[M+H-H2O]+ 565.20866 217.2
[M+HCOO]- 627.20960 248.9
[M+CH3COO]- 641.22525 260.3
[M+Na-2H]- 603.18607 228.3
[M]+ 582.21085 245.4
[M]- 582.21195 245.4
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.