CID 169492296

Stieleriacine b2

Structural Information

Molecular Formula
C22H33NO4
SMILES
CCCCCCCCCCCC(=O)N/C(=C/C1=CC(=C(C=C1)O)C)/C(=O)O
InChI
InChI=1S/C22H33NO4/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/h13-16,24H,3-12H2,1-2H3,(H,23,25)(H,26,27)/b19-16+
InChIKey
WJODOJHXITXKOU-KNTRCKAVSA-N
Compound name
(E)-2-(dodecanoylamino)-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.24097 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.24825 196.8
[M+Na]+ 398.23019 198.6
[M-H]- 374.23369 195.9
[M+NH4]+ 393.27479 207.0
[M+K]+ 414.20413 193.9
[M+H-H2O]+ 358.23823 188.9
[M+HCOO]- 420.23917 213.4
[M+CH3COO]- 434.25482 219.7
[M+Na-2H]- 396.21564 192.4
[M]+ 375.24042 199.1
[M]- 375.24152 199.1
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.