CID 171990408

(1r,3r,4s,5s,9r,12z,14s)-14-hydroperoxy-9-[(1r)-1-hydroxyethyl]-3-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione

Structural Information

Molecular Formula
C32H46O11
SMILES
C[C@H]1[C@@H]2C[C@@]3(C(C[C@](/C(=C/C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)OO)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC
InChI
InChI=1S/C32H46O11/c1-18(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(2)25-16-32(42-29)30(4,5)17-31(6,43-37)26(41-32)15-28(36)39-24(20(3)33)14-27(35)40-25/h8-10,13,15,18-20,23-25,29,33-34,37H,11-12,14,16-17H2,1-7H3/b26-15-/t18-,19-,20+,23-,24+,25-,29+,31-,32-/m0/s1
InChIKey
QZGGIZIUEKEAAS-RQVSRQADSA-N
Compound name
(1R,3R,4S,5S,9R,12Z,14S)-14-hydroperoxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.304 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31128 244.7
[M+Na]+ 629.29322 246.5
[M-H]- 605.29672 245.6
[M+NH4]+ 624.33782 245.4
[M+K]+ 645.26716 252.6
[M+H-H2O]+ 589.30126 241.6
[M+HCOO]- 651.30220 240.8
[M+CH3COO]- 665.31785 257.9
[M+Na-2H]- 627.27867 243.0
[M]+ 606.30345 249.1
[M]- 606.30455 249.1
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.