CID 26309

Benzoic acid, 5-amino-2-((5-(1,3-dioxoisoindolin-2-yl)pentyl)oxy)-, methyl ester, hydrochloride

Structural Information

Molecular Formula
C21H22N2O5
SMILES
COC(=O)C1=C(C=CC(=C1)N)OCCCCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C21H22N2O5/c1-27-21(26)17-13-14(22)9-10-18(17)28-12-6-2-5-11-23-19(24)15-7-3-4-8-16(15)20(23)25/h3-4,7-10,13H,2,5-6,11-12,22H2,1H3
InChIKey
HJIOZINVEFYZAS-UHFFFAOYSA-N
Compound name
methyl 5-amino-2-[5-(1,3-dioxoisoindol-2-yl)pentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.15286 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16014 190.3
[M+Na]+ 405.14208 197.4
[M-H]- 381.14558 196.2
[M+NH4]+ 400.18668 202.9
[M+K]+ 421.11602 193.2
[M+H-H2O]+ 365.15012 181.5
[M+HCOO]- 427.15106 210.8
[M+CH3COO]- 441.16671 222.3
[M+Na-2H]- 403.12753 189.4
[M]+ 382.15231 194.9
[M]- 382.15341 194.9
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.