CID 139598280

Sta-5dc

Structural Information

Molecular Formula
C17H22O7S
SMILES
C1CC(C2=C(C1CCCC(=O)O)C=C(C=C2)S(=O)(=O)O)CCC(=O)O
InChI
InChI=1S/C17H22O7S/c18-16(19)3-1-2-11-4-5-12(6-9-17(20)21)14-8-7-13(10-15(11)14)25(22,23)24/h7-8,10-12H,1-6,9H2,(H,18,19)(H,20,21)(H,22,23,24)
InChIKey
ZUYLWQWQUFYPKJ-UHFFFAOYSA-N
Compound name
4-[4-(2-carboxyethyl)-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

370.1086 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11588 180.6
[M+Na]+ 393.09782 184.4
[M-H]- 369.10132 179.6
[M+NH4]+ 388.14242 191.6
[M+K]+ 409.07176 180.6
[M+H-H2O]+ 353.10586 174.8
[M+HCOO]- 415.10680 188.0
[M+CH3COO]- 429.12245 207.8
[M+Na-2H]- 391.08327 180.4
[M]+ 370.10805 182.9
[M]- 370.10915 182.9
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.