CID 139596814

Sta-14dc

Structural Information

Molecular Formula
C26H40O7S
SMILES
C1CC(C2=C(C1CCCCCCCCC(=O)O)C=CC(=C2)S(=O)(=O)O)CCCCCCC(=O)O
InChI
InChI=1S/C26H40O7S/c27-25(28)13-9-4-2-1-3-7-11-20-15-16-21(12-8-5-6-10-14-26(29)30)24-19-22(34(31,32)33)17-18-23(20)24/h17-21H,1-16H2,(H,27,28)(H,29,30)(H,31,32,33)
InChIKey
QQDNWFHFSCIGAC-UHFFFAOYSA-N
Compound name
9-[4-(6-carboxyhexyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.24948 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.25676 218.6
[M+Na]+ 519.23870 218.3
[M-H]- 495.24220 215.7
[M+NH4]+ 514.28330 224.3
[M+K]+ 535.21264 212.8
[M+H-H2O]+ 479.24674 211.2
[M+HCOO]- 541.24768 223.0
[M+CH3COO]- 555.26333 234.0
[M+Na-2H]- 517.22415 214.4
[M]+ 496.24893 223.9
[M]- 496.25003 223.9
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.