CID 10261025

2-(9r-(tricosanoyloxy)-3-methyl-2z-decenoyloxy)-ethanesulfonic acid

Structural Information

Molecular Formula
C36H68O7S
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](C)CCCCC/C(=C\C(=O)OCCS(=O)(=O)O)/C
InChI
InChI=1S/C36H68O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-35(37)43-34(3)28-25-23-24-27-33(2)32-36(38)42-30-31-44(39,40)41/h32,34H,4-31H2,1-3H3,(H,39,40,41)/b33-32-/t34-/m1/s1
InChIKey
XIWJZXRHSHGJQJ-GZPNODSSSA-N
Compound name
2-[(Z,9R)-3-methyl-9-tricosanoyloxydec-2-enoyl]oxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.46857 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.47585 264.6
[M+Na]+ 667.45779 267.8
[M-H]- 643.46129 254.3
[M+NH4]+ 662.50239 270.9
[M+K]+ 683.43173 271.2
[M+H-H2O]+ 627.46583 263.4
[M+HCOO]- 689.46677 265.5
[M+CH3COO]- 703.48242 266.1
[M+Na-2H]- 665.44324 247.7
[M]+ 644.46802 266.9
[M]- 644.46912 266.9
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.