CID 170454133

(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-14-ethyl-7,12,13-trihydroxy-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-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

Structural Information

Molecular Formula
C35H60O14
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)O)C)C)O)(C)O
InChI
InChI=1S/C35H60O14/c1-12-23-35(10,43)28(39)18(4)25(37)16(2)14-33(8,42)30(49-32-26(38)22(36)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-34(9,44-11)29(40)21(7)46-24/h16-21,23-24,26-30,32,38-40,42-43H,12-15H2,1-11H3/t16-,17-,18+,19+,20-,21+,23-,24+,26-,27+,28-,29+,30-,32+,33-,34-,35-/m1/s1
InChIKey
AIHSFNUVSSZHPS-OPSRHCQASA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-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-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

704.3983 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.405576 251.0
[M+Na]+ 727.387518 255.4
[M-H]- 703.391024 246.7
[M+NH4]+ 722.432123 250.8
[M+K]+ 743.361458 236.8
[M+H-H2O]+ 687.395560 237.5
[M+HCOO]- 749.396501 252.6
[M+CH3COO]- 763.412151 278.6
[M+Na-2H]- 725.372966 277.1
[M]+ 704.39775142 251.5
[M]- 704.39884858 251.5
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.