CID 168010384

(1r,3s,5e,11r,12s,13r,15s,16s,17s,19s)-11-[(2s,3s,4s)-3-hydroxy-6-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-13,15,17-trimethoxy-6,12-dimethyl-3-[(2r,3s,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-triene-16,2'-oxirane]-9-one

Structural Information

Molecular Formula
C46H76O15
SMILES
C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H](C[C@@H]([C@]3(CO3)[C@H](C[C@@H]4CC=C[C@H](O4)C[C@H](C/C=C(/C=CC(=O)O2)\C)O[C@@H]5[C@H]([C@@H]([C@H](CO5)O)O)O)OC)OC)OC)C)O)OC
InChI
InChI=1S/C46H76O15/c1-26-13-16-34(60-45-43(51)42(50)36(47)24-56-45)20-31-11-10-12-32(59-31)22-38(54-8)46(25-57-46)39(55-9)23-37(53-7)29(4)44(61-40(48)18-14-26)30(5)41(49)27(2)15-17-33-21-35(52-6)19-28(3)58-33/h10-11,13-14,18,27-39,41-45,47,49-51H,12,15-17,19-25H2,1-9H3/b18-14?,26-13+/t27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39-,41-,42+,43-,44-,45+,46-/m0/s1
InChIKey
WQAGYQWCNZVPBH-DJPBTOOESA-N
Compound name
(1R,3S,5E,11R,12S,13R,15S,16S,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-triene-16,2'-oxirane]-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.51843 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.52571 290.3
[M+Na]+ 891.50765 293.4
[M-H]- 867.51115 286.9
[M+NH4]+ 886.55225 290.3
[M+K]+ 907.48159 279.7
[M+H-H2O]+ 851.51569 272.5
[M+HCOO]- 913.51663 291.1
[M+CH3COO]- 927.53228 293.8
[M+Na-2H]- 889.49310 314.6
[M]+ 868.51788 299.2
[M]- 868.51898 299.2
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.