CID 491124

D-tryptophan, n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]acetyl]-n-methyl-

Structural Information

Molecular Formula
C31H32N4O4
SMILES
CN([C@H](CC1=CNC2=CC=CC=C21)C(=O)O)C(=O)CC3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C31H32N4O4/c1-34(28(31(37)38)17-22-18-32-25-10-6-5-9-24(22)25)29(36)16-20-11-12-27-26(15-20)33-30(21-13-14-39-19-21)35(27)23-7-3-2-4-8-23/h5-6,9-15,18-19,23,28,32H,2-4,7-8,16-17H2,1H3,(H,37,38)/t28-/m1/s1
InChIKey
GFRQRHPMYIFELK-MUUNZHRXSA-N
Compound name
(2R)-2-[[2-[1-cyclohexyl-2-(furan-3-yl)benzimidazol-5-yl]acetyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2424 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.24968 220.0
[M+Na]+ 547.23162 222.6
[M-H]- 523.23512 231.1
[M+NH4]+ 542.27622 225.3
[M+K]+ 563.20556 218.9
[M+H-H2O]+ 507.23966 210.7
[M+HCOO]- 569.24060 233.1
[M+CH3COO]- 583.25625 226.1
[M+Na-2H]- 545.21707 213.8
[M]+ 524.24185 221.4
[M]- 524.24295 221.4
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.