CID 71590642

Dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[(1e,3e)-trideca-1,3-dienoxy][?]one

Structural Information

Molecular Formula
C33H48O8
SMILES
CCCCCCCCC/C=C/C=C/O[C@@H]1[C@@H]2[C@H]3[C@](O3)([C@H]([C@]4([C@H]([C@@]25[C@@H](CC1(OO5)C(=C)C)C)C=C(C4=O)C)O)O)CO
InChI
InChI=1S/C33H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-38-27-25-28-31(20-34,39-28)29(36)32(37)24(18-22(4)26(32)35)33(25)23(5)19-30(27,21(2)3)40-41-33/h14-18,23-25,27-29,34,36-37H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30?,31+,32-,33+/m1/s1
InChIKey
MHFPWLNFNHAPGL-WKXBIKEESA-N
Compound name
(1R,2R,6S,7S,8R,10S,11R,12R,16R)-6,7-dihydroxy-8-(hydroxymethyl)-4,16-dimethyl-13-prop-1-en-2-yl-12-[(1E,3E)-trideca-1,3-dienoxy]-9,14,15-trioxapentacyclo[11.2.2.01,11.02,6.08,10]heptadec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.3349 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.34218 226.0
[M+Na]+ 595.32412 230.0
[M-H]- 571.32762 225.0
[M+NH4]+ 590.36872 234.7
[M+K]+ 611.29806 226.8
[M+H-H2O]+ 555.33216 222.3
[M+HCOO]- 617.33310 218.5
[M+CH3COO]- 631.34875 254.5
[M+Na-2H]- 593.30957 228.7
[M]+ 572.33435 236.0
[M]- 572.33545 236.0
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.