CID 470565

Chembl89744

Structural Information

Molecular Formula
C22H24N2O6
SMILES
CC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)C)C(=O)O)C(=O)O
InChI
InChI=1S/C22H24N2O6/c1-13-7-9-17(15(11-13)21(27)28)23-19(25)5-3-4-6-20(26)24-18-10-8-14(2)12-16(18)22(29)30/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
ZRLHQYRMFQVVEP-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxy-4-methylanilino)-6-oxohexanoyl]amino]-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.16342 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17070 197.6
[M+Na]+ 435.15264 200.8
[M-H]- 411.15614 201.3
[M+NH4]+ 430.19724 205.5
[M+K]+ 451.12658 198.0
[M+H-H2O]+ 395.16068 188.7
[M+HCOO]- 457.16162 216.0
[M+CH3COO]- 471.17727 228.7
[M+Na-2H]- 433.13809 194.2
[M]+ 412.16287 198.9
[M]- 412.16397 198.9
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.