CID 139597432

Sta-11c

Structural Information

Molecular Formula
C22H34O5S
SMILES
CCCCCCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCCC(=O)O
InChI
InChI=1S/C22H34O5S/c1-2-3-4-6-10-18-13-12-17(9-7-5-8-11-22(23)24)20-15-14-19(16-21(18)20)28(25,26)27/h14-18H,2-13H2,1H3,(H,23,24)(H,25,26,27)
InChIKey
VBRFBUFJXGASGQ-UHFFFAOYSA-N
Compound name
6-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.2127 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21998 198.5
[M+Na]+ 433.20192 201.2
[M-H]- 409.20542 198.1
[M+NH4]+ 428.24652 209.1
[M+K]+ 449.17586 195.7
[M+H-H2O]+ 393.20996 191.7
[M+HCOO]- 455.21090 206.3
[M+CH3COO]- 469.22655 220.0
[M+Na-2H]- 431.18737 196.5
[M]+ 410.21215 202.7
[M]- 410.21325 202.7
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.