CID 71590688

Benzyloxy-(benzyloxymethyl)-(hydroxymethyl)-isopropenyl-dimethyl-[?]diol

Structural Information

Molecular Formula
C43H58O9
SMILES
C[C@@H]1CCCCCCCO[C@@H]2[C@@H]3[C@H]4[C@](O4)([C@H]([C@]5([C@@H]([C@@H]1[C@@H]([C@@H]5OCC6=CC=CC=C6)C)[C@@]37[C@@H](CC2(OO7)C(=C)C)COCC8=CC=CC=C8)O)O)CO
InChI
InChI=1S/C43H58O9/c1-27(2)40-22-32(25-47-23-30-17-11-8-12-18-30)43(52-51-40)34-37(40)48-21-15-7-5-6-10-16-28(3)33-29(4)36(49-24-31-19-13-9-14-20-31)42(46,35(33)43)39(45)41(26-44)38(34)50-41/h8-9,11-14,17-20,28-29,32-39,44-46H,1,5-7,10,15-16,21-26H2,2-4H3/t28-,29+,32+,33+,34-,35-,36+,37-,38+,39-,40?,41+,42-,43-/m1/s1
InChIKey
JCXJFEGTUCDHSD-LJBFNZHDSA-N
Compound name
(1R,2R,3S,5R,6S,7S,8S,9S,10S,11R,20R,24S,26R)-5-(hydroxymethyl)-9,11-dimethyl-8-phenylmethoxy-24-(phenylmethoxymethyl)-21-prop-1-en-2-yl-4,19,22,23-tetraoxahexacyclo[19.2.2.11,7.02,20.03,5.010,26]hexacosane-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.4081 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.41538 230.4
[M+Na]+ 741.39732 229.6
[M-H]- 717.40082 232.7
[M+NH4]+ 736.44192 229.7
[M+K]+ 757.37126 233.5
[M+H-H2O]+ 701.40536 225.3
[M+HCOO]- 763.40630 216.2
[M+CH3COO]- 777.42195 229.8
[M+Na-2H]- 739.38277 229.4
[M]+ 718.40755 231.6
[M]- 718.40865 231.6
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.