CID 171990437

(1s,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-7,12-dimethyl-5-[(1e,3e)-octa-1,3,7-trienyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

Structural Information

Molecular Formula
C32H50O10
SMILES
C[C@@H]1[C@@H]2C[C@@H](/C=C(/C[C@@H](OC(=O)C[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/CCC=C)\C)OC
InChI
InChI=1S/C32H50O10/c1-8-9-10-11-12-13-14-23-15-20(2)16-24(36-5)17-25-21(3)26(18-32(35,42-25)19-27(33)40-23)41-31-30(38-7)29(37-6)28(34)22(4)39-31/h8,11-14,16,21-26,28-31,34-35H,1,9-10,15,17-19H2,2-7H3/b12-11+,14-13+,20-16+/t21-,22+,23+,24-,25+,26+,28+,29-,30-,31+,32+/m1/s1
InChIKey
UMXCQPJQOUHFSI-YRKXMSLKSA-N
Compound name
(1S,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-7,12-dimethyl-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

594.3404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34768 244.7
[M+Na]+ 617.32962 246.2
[M-H]- 593.33312 245.8
[M+NH4]+ 612.37422 243.7
[M+K]+ 633.30356 247.1
[M+H-H2O]+ 577.33766 241.1
[M+HCOO]- 639.33860 245.8
[M+CH3COO]- 653.35425 256.7
[M+Na-2H]- 615.31507 238.1
[M]+ 594.33985 246.8
[M]- 594.34095 246.8
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.