CID 101746960

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] tetradecanoate

Structural Information

Molecular Formula
C25H46O11
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O
InChI
InChI=1S/C25H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(27)35-23-20(31)18(29)19(30)21(32)24(23)36-25-22(33)17(28)15(26)14-34-25/h15,17-26,28-33H,2-14H2,1H3/t15-,17+,18+,19+,20-,21-,22-,23-,24+,25+/m1/s1
InChIKey
QJIXADDKHNEDBB-SYRWOSAESA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.304 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.31128 224.1
[M+Na]+ 545.29322 221.9
[M-H]- 521.29672 219.6
[M+NH4]+ 540.33782 224.0
[M+K]+ 561.26716 220.9
[M+H-H2O]+ 505.30126 216.1
[M+HCOO]- 567.30220 225.3
[M+CH3COO]- 581.31785 237.2
[M+Na-2H]- 543.27867 214.3
[M]+ 522.30345 224.5
[M]- 522.30455 224.5
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.