CID 6453270

Einecs 259-853-4

Structural Information

Molecular Formula
C24H46O12
SMILES
CCCCCCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
InChI
InChI=1S/C24H46O12/c1-2-3-4-5-6-7-8-9-10-11-18(29)34-14-16(28)19(30)23(15(27)12-25)36-24-22(33)21(32)20(31)17(13-26)35-24/h15-17,19-28,30-33H,2-14H2,1H3/t15-,16+,17-,19-,20+,21+,22-,23-,24+/m1/s1
InChIKey
ULOSQDCYHDNKKQ-LAGWMBQBSA-N
Compound name
[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.29895 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.306226 227.7
[M+Na]+ 549.288168 226.2
[M-H]- 525.291674 225.3
[M+NH4]+ 544.332773 223.4
[M+K]+ 565.262108 223.3
[M+H-H2O]+ 509.296210 215.6
[M+HCOO]- 571.297151 226.7
[M+CH3COO]- 585.312801 234.8
[M+Na-2H]- 547.273616 210.3
[M]+ 526.29840142 220.8
[M]- 526.29949858 220.8
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.