CID 76853477

Tetramethyl-[(1s)-1-[(2s)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl][?]dione

Structural Information

Molecular Formula
C30H38O6
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC(=O)C4=C3CC[C@@H]5[C@]6([C@@H]4O6)C=CC(=O)OC5(C)C)C)C
InChI
InChI=1S/C30H38O6/c1-16-7-9-21(34-26(16)33)17(2)18-11-13-28(5)19-8-10-22-27(3,4)35-23(32)12-14-30(22)25(36-30)24(19)20(31)15-29(18,28)6/h7,12,14,17-18,21-22,25H,8-11,13,15H2,1-6H3/t17-,18+,21-,22-,25+,28-,29+,30-/m0/s1
InChIKey
YJZXUVDRQSPRCC-CVCZZRCBSA-N
Compound name
(2R,4S,10S,14R,17R,18R)-9,9,14,18-tetramethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-diene-7,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.26685 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.27413 201.3
[M+Na]+ 517.25607 209.9
[M-H]- 493.25957 213.4
[M+NH4]+ 512.30067 211.0
[M+K]+ 533.23001 208.6
[M+H-H2O]+ 477.26411 198.0
[M+HCOO]- 539.26505 204.3
[M+CH3COO]- 553.28070 208.1
[M+Na-2H]- 515.24152 201.0
[M]+ 494.26630 201.9
[M]- 494.26740 201.9
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.