CID 62457

2673-22-5

Structural Information

Molecular Formula
C30H58O7S
SMILES
CCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C30H58O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-29(31)27-28(38(33,34)35)30(32)37-26-24-22-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,33,34,35)
InChIKey
ICAXUQIEOXHXKK-UHFFFAOYSA-N
Compound name
1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2549
Patents

562.3903 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.39758 245.7
[M+Na]+ 585.37952 248.8
[M-H]- 561.38302 235.3
[M+NH4]+ 580.42412 250.2
[M+K]+ 601.35346 249.6
[M+H-H2O]+ 545.38756 244.5
[M+HCOO]- 607.38850 250.5
[M+CH3COO]- 621.40415 250.2
[M+Na-2H]- 583.36497 230.3
[M]+ 562.38975 248.0
[M]- 562.39085 248.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe