CID 146000650

[acetoxy-(1-hydroxy-1-methyl-ethyl)-tetramethyl-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] acetate

Structural Information

Molecular Formula
C39H60O12
SMILES
CC(=O)O[C@@H]1[C@H]2[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3([C@@H]1OC(=O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)CO[C@]8(CCC2(O8)C)C(C)(C)O
InChI
InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,34?,35-,36-,37+,38+,39+/m1/s1
InChIKey
UZSZTNKGIQMEOL-VXCGSOGOSA-N
Compound name
[(2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.40845 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.41573 256.7
[M+Na]+ 743.39767 254.5
[M-H]- 719.40117 252.7
[M+NH4]+ 738.44227 254.6
[M+K]+ 759.37161 242.4
[M+H-H2O]+ 703.40571 242.3
[M+HCOO]- 765.40665 256.2
[M+CH3COO]- 779.42230 259.4
[M+Na-2H]- 741.38312 267.8
[M]+ 720.40790 255.4
[M]- 720.40900 255.4
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.