CID 447392

2-{[4-(2-acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-yl]-oxalyl-amino}-benzoic acid

Structural Information

Molecular Formula
C29H31N3O7
SMILES
CCCCCNC(=O)[C@H](CC1=CC=C(C2=CC=CC=C12)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)C
InChI
InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1
InChIKey
UESXELNYBIOROE-QHCPKHFHSA-N
Compound name
2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl]-oxaloamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.2162 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.22348 226.5
[M+Na]+ 556.20542 225.1
[M-H]- 532.20892 230.8
[M+NH4]+ 551.25002 229.6
[M+K]+ 572.17936 224.7
[M+H-H2O]+ 516.21346 216.3
[M+HCOO]- 578.21440 241.9
[M+CH3COO]- 592.23005 256.4
[M+Na-2H]- 554.19087 222.1
[M]+ 533.21565 228.3
[M]- 533.21675 228.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.