CID 139596619

Sta-13dc

Structural Information

Molecular Formula
C25H38O7S
SMILES
C1CC(C2=C(C1CCCCCCCC(=O)O)C=CC(=C2)S(=O)(=O)O)CCCCCCC(=O)O
InChI
InChI=1S/C25H38O7S/c26-24(27)12-8-3-1-2-6-10-19-14-15-20(11-7-4-5-9-13-25(28)29)23-18-21(33(30,31)32)16-17-22(19)23/h16-20H,1-15H2,(H,26,27)(H,28,29)(H,30,31,32)
InChIKey
PMBZAKTZWJTIEF-UHFFFAOYSA-N
Compound name
8-[4-(6-carboxyhexyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.23383 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.24111 214.5
[M+Na]+ 505.22305 214.6
[M-H]- 481.22655 211.8
[M+NH4]+ 500.26765 220.8
[M+K]+ 521.19699 209.3
[M+H-H2O]+ 465.23109 207.3
[M+HCOO]- 527.23203 219.2
[M+CH3COO]- 541.24768 231.1
[M+Na-2H]- 503.20850 210.7
[M]+ 482.23328 219.4
[M]- 482.23438 219.4
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.