CID 71590798

Benzyloxy-(hydroxymethyl)-isopropenyl-trimethyl-[?]diol

Structural Information

Molecular Formula
C36H52O8
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)C)O)O)CO
InChI
InChI=1S/C36H52O8/c1-21(2)33-18-23(4)36(44-43-33)27-30(33)40-17-13-8-6-7-10-14-22(3)26-24(5)29(41-19-25-15-11-9-12-16-25)35(39,28(26)36)32(38)34(20-37)31(27)42-34/h9,11-12,15-16,22-24,26-32,37-39H,1,6-8,10,13-14,17-20H2,2-5H3/t22-,23-,24+,26+,27-,28-,29+,30-,31+,32-,33?,34+,35-,36-/m1/s1
InChIKey
SJHYOKMNNDTELP-FKNYRGMLSA-N
Compound name
(1R,2R,3S,5R,6S,7S,8S,9S,10S,11R,20R,24R,26R)-5-(hydroxymethyl)-9,11,24-trimethyl-8-phenylmethoxy-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

612.3662 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.37348 217.0
[M+Na]+ 635.35542 218.3
[M-H]- 611.35892 217.7
[M+NH4]+ 630.40002 220.7
[M+K]+ 651.32936 220.3
[M+H-H2O]+ 595.36346 213.9
[M+HCOO]- 657.36440 203.1
[M+CH3COO]- 671.38005 218.0
[M+Na-2H]- 633.34087 216.9
[M]+ 612.36565 217.7
[M]- 612.36675 217.7
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.