CID 15076628

3,5-bis(tetradecyloxycarbonyl)benzenesulfinic acid

Structural Information

Molecular Formula
C36H62O6S
SMILES
CCCCCCCCCCCCCCOC(=O)C1=CC(=CC(=C1)S(=O)O)C(=O)OCCCCCCCCCCCCCC
InChI
InChI=1S/C36H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3,(H,39,40)
InChIKey
VYKYDOPQYQKXDS-UHFFFAOYSA-N
Compound name
3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

163
Patents

622.4267 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.43398 255.6
[M+Na]+ 645.41592 260.4
[M-H]- 621.41942 241.5
[M+NH4]+ 640.46052 258.4
[M+K]+ 661.38986 259.4
[M+H-H2O]+ 605.42396 251.7
[M+HCOO]- 667.42490 262.7
[M+CH3COO]- 681.44055 263.9
[M+Na-2H]- 643.40137 250.4
[M]+ 622.42615 256.3
[M]- 622.42725 256.3
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