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]+ 334.20128 184.1
[M+Na]+ 356.18322 186.0
[M-H]- 332.18672 183.5
[M+NH4]+ 351.22782 195.7
[M+K]+ 372.15716 182.6
[M+H-H2O]+ 316.19126 176.7
[M+HCOO]- 378.19220 200.7
[M+CH3COO]- 392.20785 210.4
[M+Na-2H]- 354.16867 180.7
[M]+ 333.19345 184.3
[M]- 333.19455 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.