CID 491296

L-tryptophan, n-[[1-cycloheptyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-5-hydroxy-

Structural Information

Molecular Formula
C30H30N4O5
SMILES
C1CCCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C30H30N4O5/c35-22-8-9-24-23(15-22)20(16-31-24)14-26(30(37)38)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-39-17-19)34(27)21-5-3-1-2-4-6-21/h7-13,15-17,21,26,31,35H,1-6,14H2,(H,33,36)(H,37,38)/t26-/m0/s1
InChIKey
QZOFDGAJRKADJC-SANMLTNESA-N
Compound name
(2S)-2-[[1-cycloheptyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2216 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22888 222.4
[M+Na]+ 549.21082 225.7
[M-H]- 525.21432 233.4
[M+NH4]+ 544.25542 226.8
[M+K]+ 565.18476 225.0
[M+H-H2O]+ 509.21886 214.1
[M+HCOO]- 571.21980 234.2
[M+CH3COO]- 585.23545 228.0
[M+Na-2H]- 547.19627 216.6
[M]+ 526.22105 220.0
[M]- 526.22215 220.0
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

No patent data available for this compound.