CID 10261024

2-(9r-(5z,9z-tetracosadienoyloxy)-3-methyl-2z-decenoyloxy)-ethanesulfonic acid

Structural Information

Molecular Formula
C37H66O7S
SMILES
CCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O[C@H](C)CCCCC/C(=C\C(=O)OCCS(=O)(=O)O)/C
InChI
InChI=1S/C37H66O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36(38)44-35(3)29-26-24-25-28-34(2)33-37(39)43-31-32-45(40,41)42/h17-18,21-22,33,35H,4-16,19-20,23-32H2,1-3H3,(H,40,41,42)/b18-17-,22-21-,34-33-/t35-/m1/s1
InChIKey
QNNUVKRGBFRFBP-NDPCNFGJSA-N
Compound name
2-[(Z,9R)-3-methyl-9-[(5Z,9Z)-tetracosa-5,9-dienoyl]oxydec-2-enoyl]oxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.45294 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.46022 264.4
[M+Na]+ 677.44216 268.7
[M-H]- 653.44566 255.4
[M+NH4]+ 672.48676 271.4
[M+K]+ 693.41610 271.5
[M+H-H2O]+ 637.45020 263.2
[M+HCOO]- 699.45114 266.7
[M+CH3COO]- 713.46679 266.4
[M+Na-2H]- 675.42761 248.1
[M]+ 654.45239 266.4
[M]- 654.45349 266.4
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.