CID 168010366

(4r,8s,9e,11s,13e,15e,18r)-4-[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-8-methoxy-9,11-dimethyl-18-[(1z,4e)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one

Structural Information

Molecular Formula
C34H54O10
SMILES
C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](CC(C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)O)OC)\C)C)/C
InChI
InChI=1S/C34H54O10/c1-7-8-13-23(3)17-26-15-12-10-9-11-14-22(2)16-24(4)28(40-5)19-25(36)18-27(20-30(37)42-26)43-34-32(39)33(41-6)31(38)29(21-35)44-34/h7-12,16-17,22,25-29,31-36,38-39H,13-15,18-21H2,1-6H3/b8-7+,11-9+,12-10+,23-17-,24-16+/t22-,25?,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
InChIKey
SRKYZJUVGQRPRX-LXWQCCDISA-N
Compound name
(4R,8S,9E,11S,13E,15E,18R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3717 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.37898 251.7
[M+Na]+ 645.36092 250.7
[M-H]- 621.36442 252.5
[M+NH4]+ 640.40552 245.4
[M+K]+ 661.33486 250.6
[M+H-H2O]+ 605.36896 247.6
[M+HCOO]- 667.36990 252.9
[M+CH3COO]- 681.38555 253.6
[M+Na-2H]- 643.34637 238.9
[M]+ 622.37115 247.9
[M]- 622.37225 247.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.