CID 139598134

Sta-4dc

Structural Information

Molecular Formula
C16H20O7S
SMILES
C1CC(C2=C(C1CCCC(=O)O)C=C(C=C2)S(=O)(=O)O)CC(=O)O
InChI
InChI=1S/C16H20O7S/c17-15(18)3-1-2-10-4-5-11(8-16(19)20)13-7-6-12(9-14(10)13)24(21,22)23/h6-7,9-11H,1-5,8H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKey
YZQCYNFIFXLXEW-UHFFFAOYSA-N
Compound name
4-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.093 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10028 176.2
[M+Na]+ 379.08222 180.5
[M-H]- 355.08572 175.5
[M+NH4]+ 374.12682 187.9
[M+K]+ 395.05616 177.0
[M+H-H2O]+ 339.09026 170.7
[M+HCOO]- 401.09120 184.0
[M+CH3COO]- 415.10685 204.8
[M+Na-2H]- 377.06767 176.5
[M]+ 356.09245 178.2
[M]- 356.09355 178.2
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.