CID 171990474

(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)-nona-1,3-dien-8-ynyl]-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

Structural Information

Molecular Formula
C34H52O10
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/CCCC#C)\C)OC
InChI
InChI=1S/C34H52O10/c1-9-10-11-12-13-14-15-16-25-17-21(2)18-26(38-6)19-27-22(3)28(20-34(37,44-27)23(4)32(36)42-25)43-33-31(40-8)30(39-7)29(35)24(5)41-33/h1,13-16,18,22-31,33,35,37H,10-12,17,19-20H2,2-8H3/b14-13+,16-15+,21-18+/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31-,33+,34+/m1/s1
InChIKey
YQERPKLJJWCIGK-IYNRIOBRSA-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)-nona-1,3-dien-8-ynyl]-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

620.356 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.36328 238.7
[M+Na]+ 643.34522 244.4
[M-H]- 619.34872 238.5
[M+NH4]+ 638.38982 237.2
[M+K]+ 659.31916 241.1
[M+H-H2O]+ 603.35326 229.8
[M+HCOO]- 665.35420 236.2
[M+CH3COO]- 679.36985 262.0
[M+Na-2H]- 641.33067 231.5
[M]+ 620.35545 236.6
[M]- 620.35655 236.6
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.