CID 11102156

Z-tyr-onp

Structural Information

Molecular Formula
C23H20N2O7
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H20N2O7/c26-19-10-6-16(7-11-19)14-21(24-23(28)31-15-17-4-2-1-3-5-17)22(27)32-20-12-8-18(9-13-20)25(29)30/h1-13,21,26H,14-15H2,(H,24,28)/t21-/m0/s1
InChIKey
WUHIFOXZYIQZFP-NRFANRHFSA-N
Compound name
(4-nitrophenyl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

27
Patents

436.12704 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13432 200.1
[M+Na]+ 459.11626 200.8
[M-H]- 435.11976 207.4
[M+NH4]+ 454.16086 205.7
[M+K]+ 475.09020 194.3
[M+H-H2O]+ 419.12430 193.6
[M+HCOO]- 481.12524 221.0
[M+CH3COO]- 495.14089 220.2
[M+Na-2H]- 457.10171 203.0
[M]+ 436.12649 199.6
[M]- 436.12759 199.6
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