CID 127050171

Thalassotalic acid b

Structural Information

Molecular Formula
C19H27NO4
SMILES
CC(C)CCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)O)/C(=O)O
InChI
InChI=1S/C19H27NO4/c1-14(2)7-5-3-4-6-8-18(22)20-17(19(23)24)13-15-9-11-16(21)12-10-15/h9-14,21H,3-8H2,1-2H3,(H,20,22)(H,23,24)/b17-13-
InChIKey
SSNQNYQKPDUFGG-LGMDPLHJSA-N
Compound name
(Z)-3-(4-hydroxyphenyl)-2-(8-methylnonanoylamino)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.201276 184.1
[M+Na]+ 356.183218 186.0
[M-H]- 332.186724 183.5
[M+NH4]+ 351.227823 195.7
[M+K]+ 372.157158 182.6
[M+H-H2O]+ 316.191260 176.7
[M+HCOO]- 378.192201 200.7
[M+CH3COO]- 392.207851 210.4
[M+Na-2H]- 354.168666 180.7
[M]+ 333.19345142 184.3
[M]- 333.19454858 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.