CID 139594970

Sta-12c

Structural Information

Molecular Formula
C23H36O5S
SMILES
CCCCCCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCCCC(=O)O
InChI
InChI=1S/C23H36O5S/c1-2-3-4-7-11-19-14-13-18(10-8-5-6-9-12-23(24)25)21-16-15-20(17-22(19)21)29(26,27)28/h15-19H,2-14H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
FTIHSSALIIRLBS-UHFFFAOYSA-N
Compound name
7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.22833 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.23561 202.7
[M+Na]+ 447.21755 205.0
[M-H]- 423.22105 202.1
[M+NH4]+ 442.26215 212.8
[M+K]+ 463.19149 199.3
[M+H-H2O]+ 407.22559 195.7
[M+HCOO]- 469.22653 210.2
[M+CH3COO]- 483.24218 222.9
[M+Na-2H]- 445.20300 200.3
[M]+ 424.22778 207.2
[M]- 424.22888 207.2
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.