CID 108187

130332-27-3

Structural Information

Molecular Formula
C35H42N4O6
SMILES
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
InChIKey
FVQSSYMRZKLFDR-ZABPBAJSSA-N
Compound name
4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

149
References

23
Patents

614.3104 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.31768 228.0
[M+Na]+ 637.29962 230.9
[M+NH4]+ 632.34422 232.1
[M+K]+ 653.27356 229.0
[M-H]- 613.30312 226.3
[M+Na-2H]- 635.28507 222.6
[M]+ 614.30985 227.1
[M]- 614.31095 227.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe