CID 139596524

C14-spc

Structural Information

Molecular Formula
C20H32O5S
SMILES
CCCCCCCC(CCCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C20H32O5S/c1-2-3-4-5-7-10-17(11-8-6-9-12-20(21)22)18-13-15-19(16-14-18)26(23,24)25/h13-17H,2-12H2,1H3,(H,21,22)(H,23,24,25)
InChIKey
OYYPDDVTBYAMPI-UHFFFAOYSA-N
Compound name
7-(4-sulfophenyl)tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.19705 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20433 193.7
[M+Na]+ 407.18627 196.2
[M-H]- 383.18977 192.8
[M+NH4]+ 402.23087 204.1
[M+K]+ 423.16021 191.3
[M+H-H2O]+ 367.19431 186.4
[M+HCOO]- 429.19525 204.3
[M+CH3COO]- 443.21090 213.8
[M+Na-2H]- 405.17172 190.8
[M]+ 384.19650 199.6
[M]- 384.19760 199.6
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.