CID 169492297

Stieleriacine a1

Structural Information

Molecular Formula
C22H31NO4
SMILES
CCCCCCCCC/C=C/C(=O)N/C(=C\C1=CC(=C(C=C1)O)C)/C(=O)O
InChI
InChI=1S/C22H31NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-19(22(26)27)16-18-13-14-20(24)17(2)15-18/h11-16,24H,3-10H2,1-2H3,(H,23,25)(H,26,27)/b12-11+,19-16-
InChIKey
DDNDRMDMCPLBPG-GANMIEKESA-N
Compound name
(Z)-2-[[(E)-dodec-2-enoyl]amino]-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.2253 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.23258 195.6
[M+Na]+ 396.21452 197.7
[M-H]- 372.21802 194.8
[M+NH4]+ 391.25912 205.9
[M+K]+ 412.18846 192.5
[M+H-H2O]+ 356.22256 187.8
[M+HCOO]- 418.22350 212.4
[M+CH3COO]- 432.23915 218.3
[M+Na-2H]- 394.19997 191.2
[M]+ 373.22475 197.1
[M]- 373.22585 197.1
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

No patent data available for this compound.