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]+ 384.191776 192.6
[M+Na]+ 406.173718 195.6
[M-H]- 382.177224 195.6
[M+NH4]+ 401.218323 201.0
[M+K]+ 422.147658 190.9
[M+H-H2O]+ 366.181760 182.3
[M+HCOO]- 428.182701 213.2
[M+CH3COO]- 442.198351 222.1
[M+Na-2H]- 404.159166 193.9
[M]+ 383.18395142 194.2
[M]- 383.18504858 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.