CID 101054762

[(2s,3s,4s,5r,6s)-6-[(2s)-2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

Structural Information

Molecular Formula
C45H86O12S
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H86O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,48-50H,3-37H2,1-2H3,(H,51,52,53)/t38-,39-,42-,43+,44-,45+/m1/s1
InChIKey
GDDVJRRNJOLGDY-QOSRUJHKSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.584 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.59128 304.2
[M+Na]+ 873.57322 301.9
[M-H]- 849.57672 294.5
[M+NH4]+ 868.61782 307.1
[M+K]+ 889.54716 307.3
[M+H-H2O]+ 833.58126 301.5
[M+HCOO]- 895.58220 308.0
[M+CH3COO]- 909.59785 297.2
[M+Na-2H]- 871.55867 279.9
[M]+ 850.58345 306.1
[M]- 850.58455 306.1
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.