CID 101746968

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 14-methylpentadecanoate

Structural Information

Molecular Formula
C28H52O12
SMILES
CC(C)CCCCCCCCCCCCC(=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]([C@H](O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C28H52O12/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-18(30)39-26-23(35)21(33)22(34)24(36)27(26)40-28-25(37)20(32)19(31)17(15-29)38-28/h16-17,19-29,31-37H,3-15H2,1-2H3/t17-,19-,20+,21+,22+,23-,24-,25-,26-,27+,28+/m1/s1
InChIKey
TXXNCQPRWTWBRI-LICZKFNXSA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3459 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35318 237.9
[M+Na]+ 603.33512 234.2
[M-H]- 579.33862 231.8
[M+NH4]+ 598.37972 231.2
[M+K]+ 619.30906 234.0
[M+H-H2O]+ 563.34316 230.0
[M+HCOO]- 625.34410 250.2
[M+CH3COO]- 639.35975 249.2
[M+Na-2H]- 601.32057 225.1
[M]+ 580.34535 238.9
[M]- 580.34645 238.9
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.