CID 125291

128837-71-8

Structural Information

Molecular Formula
C25H31N3O4
SMILES
C1CC(CCC1CN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O
InChI
InChI=1S/C25H31N3O4/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30)/t19?,20?,22-/m0/s1
InChIKey
MHXICYJVWPVGLT-AOMIVXANSA-N
Compound name
2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

232
Patents

437.23145 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23873 207.7
[M+Na]+ 460.22067 214.2
[M+NH4]+ 455.26527 211.6
[M+K]+ 476.19461 209.5
[M-H]- 436.22417 212.1
[M+Na-2H]- 458.20612 212.1
[M]+ 437.23090 209.1
[M]- 437.23200 209.1
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