CID 107447

3674-06-4

Structural Information

Molecular Formula
C18H22N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-8,13H,9-11H2,1-3H3,(H,19,24)/t13-/m0/s1
InChIKey
NHUCANAMPJGMQL-ZDUSSCGKSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

424
Patents

362.1478 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15508 182.7
[M+Na]+ 385.13702 186.4
[M-H]- 361.14052 187.7
[M+NH4]+ 380.18162 194.8
[M+K]+ 401.11096 185.7
[M+H-H2O]+ 345.14506 175.0
[M+HCOO]- 407.14600 200.8
[M+CH3COO]- 421.16165 214.3
[M+Na-2H]- 383.12247 181.9
[M]+ 362.14725 184.9
[M]- 362.14835 184.9
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