CID 71590689

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

Structural Information

Molecular Formula
C36H48O10
SMILES
C[C@H]1CCCCCCCO[C@@H]2[C@@H]3[C@H]4[C@](O4)([C@H](C56[C@@H]([C@@H]1[C@](O5)(OC6=O)C)[C@@]37[C@@H](CC2(OO7)C(=C)C)COCC8=CC=CC=C8)O)CO
InChI
InChI=1S/C36H48O10/c1-21(2)33-17-24(19-40-18-23-14-10-8-11-15-23)35(46-45-33)26-28(33)41-16-12-7-5-6-9-13-22(3)25-27(35)36(31(39)43-32(25,4)44-36)30(38)34(20-37)29(26)42-34/h8,10-11,14-15,22,24-30,37-38H,1,5-7,9,12-13,16-20H2,2-4H3/t22-,24-,25+,26+,27-,28+,29-,30+,32-,33?,34-,35+,36?/m0/s1
InChIKey
AMESCFCOWPQUAN-BSPRRSJISA-N
Compound name
(1R,2R,3S,5R,6R,10R,11R,12S,21R,25S,27R)-6-hydroxy-5-(hydroxymethyl)-10,12-dimethyl-25-(phenylmethoxymethyl)-22-prop-1-en-2-yl-4,9,20,23,24,28-hexaoxaheptacyclo[20.2.2.11,11.17,10.02,21.03,5.07,27]octacosan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.32477 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33205 200.3
[M+Na]+ 663.31399 202.5
[M-H]- 639.31749 203.1
[M+NH4]+ 658.35859 204.7
[M+K]+ 679.28793 205.5
[M+H-H2O]+ 623.32203 197.8
[M+HCOO]- 685.32297 185.4
[M+CH3COO]- 699.33862 202.4
[M+Na-2H]- 661.29944 240.7
[M]+ 640.32422 231.8
[M]- 640.32532 231.8
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.