CID 170455739

(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-14-ethyl-12,13-dihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2s,3s,6r)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

Structural Information

Molecular Formula
C36H62O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H](C(=O)C[C@H](O3)C)O)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C36H62O14/c1-13-24-36(10,43)29(40)19(4)26(38)17(2)15-35(9,45-12)31(50-33-27(39)23(37)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,44-11)30(41)22(7)47-25/h17-22,24-25,27-31,33,39-41,43H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
InChIKey
SIQPFGRNHIXOBO-QTZBFROTSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.41394 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.421216 254.2
[M+Na]+ 741.403158 258.7
[M-H]- 717.406664 250.1
[M+NH4]+ 736.447763 254.1
[M+K]+ 757.377098 239.4
[M+H-H2O]+ 701.411200 240.7
[M+HCOO]- 763.412141 255.8
[M+CH3COO]- 777.427791 282.4
[M+Na-2H]- 739.388606 280.3
[M]+ 718.41339142 254.8
[M]- 718.41448858 254.8
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.