CID 129908023

[(z)-hydroperoxy-dihydroxy-(hydroxymethyl)-(2-methoxy-1-methyl-2-oxo-ethylidene)-dimethyl-dioxo-[?]yl]methyl (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C36H42O12
SMILES
C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C=C6[C@H]7C[C@H]7[C@]8([C@@]6([C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]8O)OO)C)CO)C)O
InChI
InChI=1S/C36H42O12/c1-7-14(2)29(40)46-13-34(43)22-9-21(22)32(4)23(34)10-19-17(12-37)31(42)47-35(19)24(32)11-20-16-8-18(16)33(5)28(39)26(38)25(15(3)30(41)45-6)27(35)36(20,33)48-44/h7,11,16,18,21-24,27-28,37,39,43-44H,8-10,12-13H2,1-6H3/b14-7+,25-15+/t16-,18+,21+,22-,23+,24-,27+,28-,32-,33+,34-,35-,36+/m0/s1
InChIKey
KODQKXVVKYCWFB-LMELJOMTSA-N
Compound name
[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20R,21R,23Z,24S)-24-hydroperoxy-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,15-dien-9-yl]methyl (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.26764 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.27492 245.8
[M+Na]+ 689.25686 253.2
[M-H]- 665.26036 248.1
[M+NH4]+ 684.30146 248.9
[M+K]+ 705.23080 249.3
[M+H-H2O]+ 649.26490 232.6
[M+HCOO]- 711.26584 250.5
[M+CH3COO]- 725.28149 253.8
[M+Na-2H]- 687.24231 256.4
[M]+ 666.26709 252.9
[M]- 666.26819 252.9
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.