CID 7073470

2274-58-0

Structural Information

Molecular Formula
C21H24N2O6
SMILES
C1=CC=C(C=C1)COC(=O)NCCC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m0/s1
InChIKey
VBENHRFIEOLOJJ-SFHVURJKSA-N
Compound name
(2S)-2,5-bis(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

400.16342 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.170696 194.5
[M+Na]+ 423.152638 194.8
[M-H]- 399.156144 198.2
[M+NH4]+ 418.197243 202.6
[M+K]+ 439.126578 193.0
[M+H-H2O]+ 383.160680 184.5
[M+HCOO]- 445.161621 214.8
[M+CH3COO]- 459.177271 221.8
[M+Na-2H]- 421.138086 194.9
[M]+ 400.16287142 196.1
[M]- 400.16396858 196.1
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