CID 169492301

Stieleriacine c

Structural Information

Molecular Formula
C22H35NO4
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CC1=CC(=C(C=C1)O)C)C(=O)O
InChI
InChI=1S/C22H35NO4/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/h13-15,19,24H,3-12,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKey
JGQLEDVVHJKAFB-IBGZPJMESA-N
Compound name
(2S)-2-(dodecanoylamino)-3-(4-hydroxy-3-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.25662 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.26390 198.0
[M+Na]+ 400.24584 199.4
[M-H]- 376.24934 197.1
[M+NH4]+ 395.29044 208.2
[M+K]+ 416.21978 195.3
[M+H-H2O]+ 360.25388 190.0
[M+HCOO]- 422.25482 214.3
[M+CH3COO]- 436.27047 221.1
[M+Na-2H]- 398.23129 193.6
[M]+ 377.25607 201.1
[M]- 377.25717 201.1
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.