CID 146000092

[pentamethyl-[1-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] acetate

Structural Information

Molecular Formula
C43H68O15
SMILES
CC(=O)O[C@H]1[C@H]2C([C@@]3([C@@]1([C@@H]4CC[C@@H]5[C@@]6([C@]4(C6)CC3)CC[C@@H](C5(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)[C@@]8(CC[C@](O2)(O8)C(C)(C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C
InChI
InChI=1S/C43H68O15/c1-20(45)53-33-31-32(39(7)14-16-43(56-31,58-39)37(4,5)57-35-30(51)28(49)27(48)22(17-44)54-35)38(6)13-15-42-19-41(42)12-11-25(55-34-29(50)26(47)21(46)18-52-34)36(2,3)23(41)9-10-24(42)40(33,38)8/h21-35,44,46-51H,9-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32?,33+,34+,35+,38-,39+,40-,41-,42+,43+/m1/s1
InChIKey
VQWHAYCQMOGWOR-BABAVXDZSA-N
Compound name
[(1S,3R,6S,8R,11S,13R,16R,17S,18R,19R,21S)-1,3,12,12,17-pentamethyl-21-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-20,24-dioxaheptacyclo[19.2.1.02,19.03,17.06,8.06,16.08,13]tetracosan-18-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.4558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.46308 287.1
[M+Na]+ 847.44502 289.7
[M-H]- 823.44852 284.7
[M+NH4]+ 842.48962 287.7
[M+K]+ 863.41896 286.7
[M+H-H2O]+ 807.45306 279.3
[M+HCOO]- 869.45400 288.6
[M+CH3COO]- 883.46965 291.2
[M+Na-2H]- 845.43047 302.3
[M]+ 824.45525 287.7
[M]- 824.45635 287.7
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.