CID 71590797

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

Structural Information

Molecular Formula
C43H58O10
SMILES
C[C@@H]1CCCCCC[C@H](O[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)O
InChI
InChI=1S/C43H58O10/c1-26(2)40-21-31(24-48-22-29-16-10-7-11-17-29)43(53-52-40)34-37(40)50-32(45)20-14-6-5-9-15-27(3)33-28(4)36(49-23-30-18-12-8-13-19-30)42(47,35(33)43)39(46)41(25-44)38(34)51-41/h7-8,10-13,16-19,27-28,31-39,44-47H,1,5-6,9,14-15,20-25H2,2-4H3/t27-,28+,31+,32+,33+,34-,35-,36+,37-,38+,39-,40?,41+,42-,43-/m1/s1
InChIKey
UDARLICAZPVRLH-AULGXYTFSA-N
Compound name
(1R,2S,3S,5R,6S,7S,8S,9S,10S,11R,18S,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-6,7,18-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.403 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.41028 253.4
[M+Na]+ 757.39222 252.8
[M-H]- 733.39572 247.2
[M+NH4]+ 752.43682 251.4
[M+K]+ 773.36616 237.6
[M+H-H2O]+ 717.40026 236.8
[M+HCOO]- 779.40120 253.1
[M+CH3COO]- 793.41685 256.4
[M+Na-2H]- 755.37767 265.6
[M]+ 734.40245 259.3
[M]- 734.40355 259.3
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.