CID 139594408

Sta-10c

Structural Information

Molecular Formula
C21H32O5S
SMILES
CCCCCCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCC(=O)O
InChI
InChI=1S/C21H32O5S/c1-2-3-4-5-8-17-12-11-16(9-6-7-10-21(22)23)19-14-13-18(15-20(17)19)27(24,25)26/h13-17H,2-12H2,1H3,(H,22,23)(H,24,25,26)
InChIKey
BRDFAMGDNFULLL-UHFFFAOYSA-N
Compound name
5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.19705 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20433 194.2
[M+Na]+ 419.18627 197.4
[M-H]- 395.18977 194.0
[M+NH4]+ 414.23087 205.4
[M+K]+ 435.16021 192.1
[M+H-H2O]+ 379.19431 187.6
[M+HCOO]- 441.19525 202.3
[M+CH3COO]- 455.21090 217.1
[M+Na-2H]- 417.17172 192.7
[M]+ 396.19650 198.0
[M]- 396.19760 198.0
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.