CID 165727896

1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

Structural Information

Molecular Formula
C18H22N2O6
SMILES
CCCC(C(=O)ON1C(=O)C2=CC=CC=C2C1=O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H22N2O6/c1-5-8-13(19-17(24)25-18(2,3)4)16(23)26-20-14(21)11-9-6-7-10-12(11)15(20)22/h6-7,9-10,13H,5,8H2,1-4H3,(H,19,24)
InChIKey
ZLDJXGXCOAXJON-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1478 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.155076 183.3
[M+Na]+ 385.137018 188.9
[M-H]- 361.140524 186.3
[M+NH4]+ 380.181623 197.1
[M+K]+ 401.110958 188.0
[M+H-H2O]+ 345.145060 176.8
[M+HCOO]- 407.146001 201.0
[M+CH3COO]- 421.161651 217.0
[M+Na-2H]- 383.122466 183.5
[M]+ 362.14725142 188.6
[M]- 362.14834858 188.6
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.