CID 159321

Sqdp glyceride

Structural Information

Molecular Formula
C41H78O12S
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34?,35-,38-,39+,40-,41+/m1/s1
InChIKey
RVUUQPKXGDTQPG-PINKXYAGSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

13
Patents

794.5214 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.52868 289.6
[M+Na]+ 817.51062 290.4
[M+NH4]+ 812.55522 290.2
[M+K]+ 833.48456 288.7
[M-H]- 793.51412 280.4
[M+Na-2H]- 815.49607 287.7
[M]+ 794.52085 287.7
[M]- 794.52195 287.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe