CID 3052853

2,2'-(thiobis(4,1-phenyleneoxy))bisundecanoic acid

Structural Information

Molecular Formula
C34H50O6S
SMILES
CCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(CCCCCCCCC)C(=O)O
InChI
InChI=1S/C34H50O6S/c1-3-5-7-9-11-13-15-17-31(33(35)36)39-27-19-23-29(24-20-27)41-30-25-21-28(22-26-30)40-32(34(37)38)18-16-14-12-10-8-6-4-2/h19-26,31-32H,3-18H2,1-2H3,(H,35,36)(H,37,38)
InChIKey
AUHDJHHNGRSPQR-UHFFFAOYSA-N
Compound name
2-[4-[4-(1-carboxydecoxy)phenyl]sulfanylphenoxy]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.3328 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.34008 249.5
[M+Na]+ 609.32202 246.1
[M-H]- 585.32552 249.5
[M+NH4]+ 604.36662 250.7
[M+K]+ 625.29596 240.4
[M+H-H2O]+ 569.33006 238.7
[M+HCOO]- 631.33100 256.3
[M+CH3COO]- 645.34665 254.9
[M+Na-2H]- 607.30747 239.4
[M]+ 586.33225 259.1
[M]- 586.33335 259.1
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

No patent data available for this compound.