CID 60166167

Chembl5268892

Structural Information

Molecular Formula
C34H52O11
SMILES
C/C=C/C/C(=C\[C@H]1C[C@H]2C=C[C@H](C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC)O)OC)\C)C)OO2)/C
InChI
InChI=1S/C34H52O11/c1-7-8-10-21(2)16-27-18-26-14-13-25(44-45-26)17-22(3)15-23(4)28(39-5)12-9-11-24(19-30(36)41-27)42-34-32(38)33(40-6)31(37)29(20-35)43-34/h7-9,11,13-16,22,24-29,31-35,37-38H,10,12,17-20H2,1-6H3/b8-7+,11-9+,21-16-,23-15+/t22-,24-,25-,26-,27+,28+,29-,31-,32-,33+,34-/m1/s1
InChIKey
DOHISILMGRURNG-KIUKYKQOSA-N
Compound name
(1S,3R,7S,8E,11S,12E,14S,16S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-11-methoxy-12,14-dimethyl-3-[(1Z,4E)-2-methylhexa-1,4-dienyl]-4,17,18-trioxabicyclo[14.2.2]icosa-8,12,19-trien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.35095 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.35823 248.5
[M+Na]+ 659.34017 249.4
[M-H]- 635.34367 241.1
[M+NH4]+ 654.38477 247.0
[M+K]+ 675.31411 238.3
[M+H-H2O]+ 619.34821 267.0
[M+HCOO]- 681.34915 248.8
[M+CH3COO]- 695.36480 259.7
[M+Na-2H]- 657.32562 258.8
[M]+ 636.35040 253.0
[M]- 636.35150 253.0
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.