CID 15076628

141915-64-2

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

162
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 267.1
[M+Na]+ 645.41592 269.6
[M+NH4]+ 640.46052 267.3
[M+K]+ 661.38986 266.5
[M-H]- 621.41942 253.9
[M+Na-2H]- 643.40137 266.0
[M]+ 622.42615 264.1
[M]- 622.42725 264.1
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