CID 16752640

2-[(1r)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2C[C@H](C(=O)O)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

InChI

InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1

InChIKey

CZNPWASYMRBJCX-GOSISDBHSA-N

Compound name

2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxoisoindole-5-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 6
References: 1
Patents: 389.08994 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	390.09722	187.4
[M+Na]+	412.07916	194.4
[M-H]-	388.08266	192.4
[M+NH4]+	407.12376	199.1
[M+K]+	428.05310	189.9
[M+H-H2O]+	372.08720	179.7
[M+HCOO]-	434.08814	202.0
[M+CH3COO]-	448.10379	218.4
[M+Na-2H]-	410.06461	186.6
[M]+	389.08939	188.8
[M]-	389.09049	188.8

Literature stripe

Patent stripe