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

9
Patents

401.293 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.30028 207.2
[M+Na]+ 424.28222 207.5
[M-H]- 400.28572 206.7
[M+NH4]+ 419.32682 216.9
[M+K]+ 440.25616 201.7
[M+H-H2O]+ 384.29026 198.3
[M+HCOO]- 446.29120 225.0
[M+CH3COO]- 460.30685 226.7
[M+Na-2H]- 422.26767 203.5
[M]+ 401.29245 211.3
[M]- 401.29355 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