CID 978520

5545-54-0

Structural Information

Molecular Formula
C21H25NO5
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H25NO5/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKey
YKVBQSGNGCKQSV-SFHVURJKSA-N
Compound name
(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

371.17328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.180556 189.2
[M+Na]+ 394.162498 192.0
[M-H]- 370.166004 193.8
[M+NH4]+ 389.207103 199.7
[M+K]+ 410.136438 190.0
[M+H-H2O]+ 354.170540 180.8
[M+HCOO]- 416.171481 207.6
[M+CH3COO]- 430.187131 216.4
[M+Na-2H]- 392.147946 190.4
[M]+ 371.17273142 191.7
[M]- 371.17382858 191.7
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