CID 98763

Dtxsid20175567

Structural Information

Molecular Formula
C21H25NO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)13-15-9-11-17(12-10-15)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
ZAVSPTOJKOFMTA-SFHVURJKSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

863
Patents

371.17328 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.18056 189.2
[M+Na]+ 394.16250 192.0
[M-H]- 370.16600 193.8
[M+NH4]+ 389.20710 199.7
[M+K]+ 410.13644 190.0
[M+H-H2O]+ 354.17054 180.8
[M+HCOO]- 416.17148 207.6
[M+CH3COO]- 430.18713 216.4
[M+Na-2H]- 392.14795 190.4
[M]+ 371.17273 191.7
[M]- 371.17383 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.