CID 6450969

18:3,16:0 sulfolipid, na salt

Structural Information

Molecular Formula
C43H76O12S
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H76O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37,40-43,46-48H,3-4,6,8-10,12,14-16,19-35H2,1-2H3,(H,49,50,51)/b7-5-,13-11-,18-17-/t36-,37+,40+,41-,42+,43-/m0/s1
InChIKey
ZAHARQGLYKGAHR-BDZZRMAQSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

816.50574 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.51302 291.5
[M+Na]+ 839.49496 291.2
[M-H]- 815.49846 284.9
[M+NH4]+ 834.53956 295.3
[M+K]+ 855.46890 294.4
[M+H-H2O]+ 799.50300 289.1
[M+HCOO]- 861.50394 298.7
[M+CH3COO]- 875.51959 289.4
[M+Na-2H]- 837.48041 269.5
[M]+ 816.50519 292.6
[M]- 816.50629 292.6
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.