CID 491234

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

Structural Information

Molecular Formula
C29H29N5O4
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)NC#N)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H29N5O4/c1-37-29(36)25(15-19-7-10-22(11-8-19)31-18-30)33-28(35)20-9-12-26-24(16-20)32-27(21-13-14-38-17-21)34(26)23-5-3-2-4-6-23/h7-14,16-17,23,25,31H,2-6,15H2,1H3,(H,33,35)/t25-/m0/s1
InChIKey
IJPCEPQMLMRMES-VWLOTQADSA-N
Compound name
methyl (2S)-3-[4-(cyanoamino)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.22195 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.22923 224.2
[M+Na]+ 534.21117 229.0
[M-H]- 510.21467 231.3
[M+NH4]+ 529.25577 227.5
[M+K]+ 550.18511 221.5
[M+H-H2O]+ 494.21921 206.0
[M+HCOO]- 556.22015 236.7
[M+CH3COO]- 570.23580 228.2
[M+Na-2H]- 532.19662 219.7
[M]+ 511.22140 218.6
[M]- 511.22250 218.6
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.