CID 77905

4229-35-0

Structural Information

Molecular Formula
C28H54O7S
SMILES
CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C28H54O7S/c1-3-5-7-9-11-13-15-17-19-21-23-34-27(29)25-26(36(31,32)33)28(30)35-24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,31,32,33)
InChIKey
OMMMUWNDGQFGDV-UHFFFAOYSA-N
Compound name
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1694
Patents

534.359 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.36628 238.5
[M+Na]+ 557.34822 241.9
[M-H]- 533.35172 228.8
[M+NH4]+ 552.39282 243.0
[M+K]+ 573.32216 242.0
[M+H-H2O]+ 517.35626 237.5
[M+HCOO]- 579.35720 244.1
[M+CH3COO]- 593.37285 244.6
[M+Na-2H]- 555.33367 224.0
[M]+ 534.35845 240.9
[M]- 534.35955 240.9
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