CID 139598304

Sta-7dc

Structural Information

Molecular Formula
C19H26O7S
SMILES
C1CC(C2=C(C1CCCCCC(=O)O)C=C(C=C2)S(=O)(=O)O)CCC(=O)O
InChI
InChI=1S/C19H26O7S/c20-18(21)5-3-1-2-4-13-6-7-14(8-11-19(22)23)16-10-9-15(12-17(13)16)27(24,25)26/h9-10,12-14H,1-8,11H2,(H,20,21)(H,22,23)(H,24,25,26)
InChIKey
ZYBOUKMOUZCFSE-UHFFFAOYSA-N
Compound name
6-[4-(2-carboxyethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13992 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14720 189.2
[M+Na]+ 421.12914 192.1
[M-H]- 397.13264 187.8
[M+NH4]+ 416.17374 199.0
[M+K]+ 437.10308 187.9
[M+H-H2O]+ 381.13718 183.1
[M+HCOO]- 443.13812 196.0
[M+CH3COO]- 457.15377 213.6
[M+Na-2H]- 419.11459 188.1
[M]+ 398.13937 192.1
[M]- 398.14047 192.1
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.