CID 91864478

Dioleoylisopropyl dimonium methosulfate

Structural Information

Molecular Formula
C44H84NO4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C[N+](C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C)(C)C)C
InChI
InChI=1S/C44H84NO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46)48-41(3)39-45(5,6)40-42(4)49-44(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,41-42H,7-20,25-40H2,1-6H3/q+1/b23-21-,24-22-/t41-,42+
InChIKey
QHBBYVUDEVDVOP-FUMTVBMCSA-N
Compound name
dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

690.64 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.64728 284.9
[M+Na]+ 713.62922 291.5
[M-H]- 689.63272 276.1
[M+NH4]+ 708.67382 292.4
[M+K]+ 729.60316 294.9
[M+H-H2O]+ 673.63726 279.6
[M+HCOO]- 735.63820 288.1
[M+CH3COO]- 749.65385 282.3
[M+Na-2H]- 711.61467 267.9
[M]+ 690.63945 283.9
[M]- 690.64055 283.9
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.