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]+ 363.15508 183.3
[M+Na]+ 385.13702 188.9
[M-H]- 361.14052 186.3
[M+NH4]+ 380.18162 197.1
[M+K]+ 401.11096 188.0
[M+H-H2O]+ 345.14506 176.8
[M+HCOO]- 407.14600 201.0
[M+CH3COO]- 421.16165 217.0
[M+Na-2H]- 383.12247 183.5
[M]+ 362.14725 188.6
[M]- 362.14835 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.