CID 504949

3-[(3-carboxy-3-oxo-propionyl)-naphthalen-2-ylmethyl-amino]-benzoic acid

Structural Information

Molecular Formula
C22H17NO6
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC=CC(=C3)C(=O)O)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C22H17NO6/c24-19(22(28)29)12-20(25)23(18-7-3-6-17(11-18)21(26)27)13-14-8-9-15-4-1-2-5-16(15)10-14/h1-11H,12-13H2,(H,26,27)(H,28,29)
InChIKey
HDHNNPYNDUXDHW-UHFFFAOYSA-N
Compound name
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1056 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11288 188.2
[M+Na]+ 414.09482 191.6
[M-H]- 390.09832 193.7
[M+NH4]+ 409.13942 197.9
[M+K]+ 430.06876 189.4
[M+H-H2O]+ 374.10286 179.3
[M+HCOO]- 436.10380 205.7
[M+CH3COO]- 450.11945 222.3
[M+Na-2H]- 412.08027 188.5
[M]+ 391.10505 189.5
[M]- 391.10615 189.5
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.