CID 71590807

Benzyloxymethyl-dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]one

Structural Information

Molecular Formula
C36H50O9
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](C5=O)C)[C@@]36[C@@H](CC2(OO6)C(=C)C)COCC7=CC=CC=C7)O)O)CO
InChI
InChI=1S/C36H50O9/c1-21(2)33-17-25(19-41-18-24-14-10-8-11-15-24)36(45-44-33)27-30(33)42-16-12-7-5-6-9-13-22(3)26-23(4)29(38)35(40,28(26)36)32(39)34(20-37)31(27)43-34/h8,10-11,14-15,22-23,25-28,30-32,37,39-40H,1,5-7,9,12-13,16-20H2,2-4H3/t22-,23+,25+,26+,27-,28-,30-,31+,32-,33?,34+,35-,36-/m1/s1
InChIKey
WOIJHPMVXNRMSG-UQCDBIMWSA-N
Compound name
(1R,2R,3S,5R,6S,7S,9S,10R,11R,20R,24S,26R)-6,7-dihydroxy-5-(hydroxymethyl)-9,11-dimethyl-24-(phenylmethoxymethyl)-21-prop-1-en-2-yl-4,19,22,23-tetraoxahexacyclo[19.2.2.11,7.02,20.03,5.010,26]hexacosan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.34546 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35274 218.8
[M+Na]+ 649.33468 219.9
[M-H]- 625.33818 219.3
[M+NH4]+ 644.37928 221.8
[M+K]+ 665.30862 222.3
[M+H-H2O]+ 609.34272 215.8
[M+HCOO]- 671.34366 205.0
[M+CH3COO]- 685.35931 219.6
[M+Na-2H]- 647.32013 219.3
[M]+ 626.34491 220.2
[M]- 626.34601 220.2
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.