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]+ 581.353176 237.9
[M+Na]+ 603.335118 234.2
[M-H]- 579.338624 231.8
[M+NH4]+ 598.379723 231.2
[M+K]+ 619.309058 234.0
[M+H-H2O]+ 563.343160 230.0
[M+HCOO]- 625.344101 250.2
[M+CH3COO]- 639.359751 249.2
[M+Na-2H]- 601.320566 225.1
[M]+ 580.34535142 238.9
[M]- 580.34644858 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.