CID 129900814

[(2r,4s,5r,6r)-5-[(2s,4s,5r,6r)-5-[(2s,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-dimethyl-[?]dione

Structural Information

Molecular Formula
C42H62O13
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]([C@H](OC7=O)C)C(=O)C=C8[C@@H]6CC=C5C4)C)C)C)OC)O
InChI
InChI=1S/C42H62O13/c1-20-36-29(43)16-28-26-10-9-24-15-25(11-13-41(24,5)27(26)12-14-42(28,36)40(45)52-20)53-33-18-31(47-7)38(22(3)50-33)55-35-19-32(48-8)39(23(4)51-35)54-34-17-30(46-6)37(44)21(2)49-34/h9,16,20-23,25-27,30-39,44H,10-15,17-19H2,1-8H3/t20-,21-,22-,23-,25+,26-,27+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,41+,42-/m1/s1
InChIKey
ZLVYLPKAALGUTL-RYOJSFEYSA-N
Compound name
(1R,5S,6R,9S,12S,13R,16S)-16-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,18-diene-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.41907 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.42635 282.5
[M+Na]+ 797.40829 283.6
[M-H]- 773.41179 278.9
[M+NH4]+ 792.45289 283.0
[M+K]+ 813.38223 285.3
[M+H-H2O]+ 757.41633 276.6
[M+HCOO]- 819.41727 284.0
[M+CH3COO]- 833.43292 287.0
[M+Na-2H]- 795.39374 299.4
[M]+ 774.41852 285.7
[M]- 774.41962 285.7
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.