CID 467799

Hydroxy-methoxy-tetramethyl-(3-methyl-5-oxo-tetrahydrofuran-3-carbonyl)[?]dione

Structural Information

Molecular Formula
C27H36O8
SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)C5(CC(=O)OC5)C)O)C)C)OC
InChI
InChI=1S/C27H36O8/c1-13-7-16(33-6)22(31)26(4)14(13)8-18-27(5)17(9-19(29)35-18)25(3,10-15(28)21(26)27)23(32)24(2)11-20(30)34-12-24/h7,13-15,17-18,21,28H,8-12H2,1-6H3/t13-,14+,15-,17+,18-,21-,24?,25-,26+,27-/m1/s1
InChIKey
WUVUURQZYVDCHV-OCXQONIDSA-N
Compound name
(1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-(3-methyl-5-oxooxolane-3-carbonyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.24103 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 205.4
[M+Na]+ 511.23025 211.8
[M-H]- 487.23375 211.8
[M+NH4]+ 506.27485 222.1
[M+K]+ 527.20419 211.2
[M+H-H2O]+ 471.23829 200.1
[M+HCOO]- 533.23923 207.3
[M+CH3COO]- 547.25488 243.1
[M+Na-2H]- 509.21570 205.4
[M]+ 488.24048 206.8
[M]- 488.24158 206.8
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.