CID 139596217

Sta-6dc

Structural Information

Molecular Formula
C18H24O7S
SMILES
C1CC(C2=C(C1CCCCC(=O)O)C=C(C=C2)S(=O)(=O)O)CCC(=O)O
InChI
InChI=1S/C18H24O7S/c19-17(20)4-2-1-3-12-5-6-13(7-10-18(21)22)15-9-8-14(11-16(12)15)26(23,24)25/h8-9,11-13H,1-7,10H2,(H,19,20)(H,21,22)(H,23,24,25)
InChIKey
NGSXGKJEAWECPW-UHFFFAOYSA-N
Compound name
5-[4-(2-carboxyethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.12427 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13155 184.9
[M+Na]+ 407.11349 188.3
[M-H]- 383.11699 183.7
[M+NH4]+ 402.15809 195.3
[M+K]+ 423.08743 184.3
[M+H-H2O]+ 367.12153 179.0
[M+HCOO]- 429.12247 192.0
[M+CH3COO]- 443.13812 210.7
[M+Na-2H]- 405.09894 184.2
[M]+ 384.12372 187.5
[M]- 384.12482 187.5
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.