CID 107323

4680-44-8

Structural Information

Molecular Formula
C18H34O7S
SMILES
CCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C18H34O7S/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H,21,22,23)
InChIKey
AQCOEXWHLITPEO-UHFFFAOYSA-N
Compound name
1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

428
Patents

394.2025 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.20978 195.6
[M+Na]+ 417.19172 197.0
[M-H]- 393.19522 192.3
[M+NH4]+ 412.23632 206.2
[M+K]+ 433.16566 194.8
[M+H-H2O]+ 377.19976 188.7
[M+HCOO]- 439.20070 211.0
[M+CH3COO]- 453.21635 216.1
[M+Na-2H]- 415.17717 191.6
[M]+ 394.20195 206.2
[M]- 394.20305 206.2
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

patents stripe