CID 171121145

Sqmg(18:0/0:0)

Structural Information

Molecular Formula
C27H52O11S
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)O
InChI
InChI=1S/C27H52O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-18-21(28)19-37-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35/h21-22,24-28,30-32H,2-20H2,1H3,(H,33,34,35)/t21-,22-,24-,25+,26-,27+/m1/s1
InChIKey
NVKWDWTYDRPVNY-VZJUQIMDSA-N
Compound name
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.32306 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.33034 239.6
[M+Na]+ 607.31228 238.7
[M-H]- 583.31578 233.1
[M+NH4]+ 602.35688 237.9
[M+K]+ 623.28622 237.0
[M+H-H2O]+ 567.32032 236.9
[M+HCOO]- 629.32126 250.7
[M+CH3COO]- 643.33691 245.8
[M+Na-2H]- 605.29773 221.4
[M]+ 584.32251 238.4
[M]- 584.32361 238.4
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.