CID 2836151

2-(3-(2-octanoylhydrazinyl)-3-oxopropanamido)benzoic acid

Structural Information

Molecular Formula
C18H25N3O5
SMILES
CCCCCCCC(=O)NNC(=O)CC(=O)NC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C18H25N3O5/c1-2-3-4-5-6-11-15(22)20-21-17(24)12-16(23)19-14-10-8-7-9-13(14)18(25)26/h7-10H,2-6,11-12H2,1H3,(H,19,23)(H,20,22)(H,21,24)(H,25,26)
InChIKey
ZFTCEOKHMSAOOC-UHFFFAOYSA-N
Compound name
2-[[3-(2-octanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

363.1794 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.186676 187.7
[M+Na]+ 386.168618 188.8
[M-H]- 362.172124 188.7
[M+NH4]+ 381.213223 197.9
[M+K]+ 402.142558 187.0
[M+H-H2O]+ 346.176660 179.0
[M+HCOO]- 408.177601 208.6
[M+CH3COO]- 422.193251 220.7
[M+Na-2H]- 384.154066 186.3
[M]+ 363.17885142 188.4
[M]- 363.17994858 188.4
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

patents stripe