CID 46878585

Sl659

Structural Information

Molecular Formula
C28H52O15S
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)O
InChI
InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
AKFSXZFFUZRYPP-FJUFGMPQSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.3027 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.30998 240.6
[M+Na]+ 683.29192 242.5
[M-H]- 659.29542 235.0
[M+NH4]+ 678.33652 244.7
[M+K]+ 699.26586 236.3
[M+H-H2O]+ 643.29996 230.8
[M+HCOO]- 705.30090 267.1
[M+CH3COO]- 719.31655 259.2
[M+Na-2H]- 681.27737 262.3
[M]+ 660.30215 241.9
[M]- 660.30325 241.9
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.