CID 111308

Boc-phe-onp

Structural Information

Molecular Formula
C20H22N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H22N2O6/c1-20(2,3)28-19(24)21-17(13-14-7-5-4-6-8-14)18(23)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKey
QZIWWFMMLBBICG-KRWDZBQOSA-N
Compound name
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

133
Patents

386.1478 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.155076 189.5
[M+Na]+ 409.137018 191.4
[M-H]- 385.140524 195.4
[M+NH4]+ 404.181623 198.9
[M+K]+ 425.110958 186.2
[M+H-H2O]+ 369.145060 185.2
[M+HCOO]- 431.146001 210.4
[M+CH3COO]- 445.161651 213.6
[M+Na-2H]- 407.122466 193.7
[M]+ 386.14725142 190.4
[M]- 386.14834858 190.4
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