CID 19101856

Einecs 304-021-9

Structural Information

Molecular Formula
C25H39NO3
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-23-20-18-17-19-22(23)25(28)29/h9-10,17-20H,2-8,11-16,21H2,1H3,(H,26,27)(H,28,29)/b10-9+
InChIKey
RYFHOMHGBAWNAF-MDZDMXLPSA-N
Compound name
2-[[(E)-octadec-9-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.293 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.300276 207.2
[M+Na]+ 424.282218 207.5
[M-H]- 400.285724 206.7
[M+NH4]+ 419.326823 216.9
[M+K]+ 440.256158 201.7
[M+H-H2O]+ 384.290260 198.3
[M+HCOO]- 446.291201 225.0
[M+CH3COO]- 460.306851 226.7
[M+Na-2H]- 422.267666 203.5
[M]+ 401.29245142 211.3
[M]- 401.29354858 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe