CID 22370402

Ns00097021

Structural Information

Molecular Formula
C20H22N2O3
SMILES
C1CC2=CC=CC=C2C(C1CC(=O)O)NC(=O)C3=CC=C(C=C3)CN
InChI
InChI=1S/C20H22N2O3/c21-12-13-5-7-15(8-6-13)20(25)22-19-16(11-18(23)24)10-9-14-3-1-2-4-17(14)19/h1-8,16,19H,9-12,21H2,(H,22,25)(H,23,24)
InChIKey
ZZHKIHYBYKPQOE-UHFFFAOYSA-N
Compound name
2-[1-[[4-(aminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.16306 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.170336 179.2
[M+Na]+ 361.152278 182.8
[M-H]- 337.155784 184.0
[M+NH4]+ 356.196883 191.6
[M+K]+ 377.126218 178.1
[M+H-H2O]+ 321.160320 170.7
[M+HCOO]- 383.161261 197.2
[M+CH3COO]- 397.176911 215.1
[M+Na-2H]- 359.137726 180.4
[M]+ 338.16251142 174.8
[M]- 338.16360858 174.8
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.