CID 16125268

Chembl229020

Structural Information

Molecular Formula
C21H25N3O4
SMILES
C1=CC(=C(C(=C1)O)C(=O)O)CCCCCCC/C=N/NC(=O)C2=CC=NC=C2
InChI
InChI=1S/C21H25N3O4/c25-18-10-7-9-16(19(18)21(27)28)8-5-3-1-2-4-6-13-23-24-20(26)17-11-14-22-15-12-17/h7,9-15,25H,1-6,8H2,(H,24,26)(H,27,28)/b23-13+
InChIKey
IXIZKBLFGKXQTP-YDZHTSKRSA-N
Compound name
2-hydroxy-6-[(8E)-8-(pyridine-4-carbonylhydrazinylidene)octyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.1845 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19178 192.6
[M+Na]+ 406.17372 195.6
[M-H]- 382.17722 195.6
[M+NH4]+ 401.21832 201.0
[M+K]+ 422.14766 190.9
[M+H-H2O]+ 366.18176 182.3
[M+HCOO]- 428.18270 213.2
[M+CH3COO]- 442.19835 222.1
[M+Na-2H]- 404.15917 193.9
[M]+ 383.18395 194.2
[M]- 383.18505 194.2
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.