CID 491059

Schembl5107945

Structural Information

Molecular Formula
C30H30N4O5
SMILES
CC1=CC2=C(C=C1C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)O)C(=O)O)N=C(N2C5CCCCC5)C6=COC=C6
InChI
InChI=1S/C30H30N4O5/c1-17-11-27-25(32-28(18-9-10-39-16-18)34(27)20-5-3-2-4-6-20)14-22(17)29(36)33-26(30(37)38)12-19-15-31-24-8-7-21(35)13-23(19)24/h7-11,13-16,20,26,31,35H,2-6,12H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1
InChIKey
UTDQXJKCXLVRTC-SANMLTNESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

526.2216 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22888 218.5
[M+Na]+ 549.21082 222.3
[M-H]- 525.21432 228.2
[M+NH4]+ 544.25542 223.0
[M+K]+ 565.18476 218.0
[M+H-H2O]+ 509.21886 210.3
[M+HCOO]- 571.21980 230.1
[M+CH3COO]- 585.23545 224.5
[M+Na-2H]- 547.19627 212.4
[M]+ 526.22105 219.2
[M]- 526.22215 219.2
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

patents stripe