CID 102994

Einecs 222-228-1

Structural Information

Molecular Formula
C18H22N2O6
SMILES
CCC(C)C(C(=O)ON1C(=O)CCC1=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O6/c1-3-12(2)16(17(23)26-20-14(21)9-10-15(20)22)19-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,24)
InChIKey
XQPVVBMUTQVELT-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.1478 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.155076 183.4
[M+Na]+ 385.137018 186.3
[M-H]- 361.140524 188.0
[M+NH4]+ 380.181623 195.2
[M+K]+ 401.110958 185.6
[M+H-H2O]+ 345.145060 174.9
[M+HCOO]- 407.146001 202.0
[M+CH3COO]- 421.161651 215.5
[M+Na-2H]- 383.122466 180.0
[M]+ 362.14725142 185.4
[M]- 362.14834858 185.4
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

patents stripe