CID 171990328

(1s,2s,5r,7e,9s,11s,12s,13s)-1-hydroxy-13-[(2r,3r,4r,5s,6s)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-5-[(1e,3e)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

Structural Information

Molecular Formula
C33H52O10
SMILES
C[C@@H]1[C@@H]2C[C@@H](/C=C(/C[C@@H](OC(=O)[C@H]([C@@](O2)(C[C@@H]1O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)OC)OC)O)C)/C=C/C=C/CCC=C)\C)OC
InChI
InChI=1S/C33H52O10/c1-9-10-11-12-13-14-15-24-16-20(2)17-25(37-6)18-26-21(3)27(19-33(36,43-26)22(4)31(35)41-24)42-32-30(39-8)29(38-7)28(34)23(5)40-32/h9,12-15,17,21-30,32,34,36H,1,10-11,16,18-19H2,2-8H3/b13-12+,15-14+,20-17+/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,32+,33+/m1/s1
InChIKey
JCLQPEUFPXPOSV-RKBOBPBXSA-N
Compound name
(1S,2S,5R,7E,9S,11S,12S,13S)-1-hydroxy-13-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-5-[(1E,3E)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.356 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.36328 248.9
[M+Na]+ 631.34522 250.8
[M-H]- 607.34872 250.1
[M+NH4]+ 626.38982 247.5
[M+K]+ 647.31916 251.6
[M+H-H2O]+ 591.35326 245.4
[M+HCOO]- 653.35420 249.5
[M+CH3COO]- 667.36985 261.0
[M+Na-2H]- 629.33067 241.2
[M]+ 608.35545 251.7
[M]- 608.35655 251.7
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.