CID 5279219

[dihydroxy-(methoxymethoxy)-(methoxymethyl)-tetramethyl-oxo-[?]yl] decanoate

Structural Information

Molecular Formula
C33H52O8
SMILES
CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OCOC)C)O)C=C(C4=O)C)O)COC
InChI
InChI=1S/C33H52O8/c1-8-9-10-11-12-13-14-15-26(34)41-33-27(30(33,4)5)24-17-23(19-38-6)18-31(36)25(16-21(2)28(31)35)32(24,37)22(3)29(33)40-20-39-7/h16-17,22,24-25,27,29,36-37H,8-15,18-20H2,1-7H3/t22-,24+,25-,27-,29-,31-,32-,33-/m1/s1
InChIKey
DWVIAMWNXMRFAB-UIOQCVITSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-14-(methoxymethoxy)-8-(methoxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.3662 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.37348 229.1
[M+Na]+ 599.35542 234.2
[M-H]- 575.35892 232.2
[M+NH4]+ 594.40002 239.2
[M+K]+ 615.32936 233.1
[M+H-H2O]+ 559.36346 227.6
[M+HCOO]- 621.36440 234.4
[M+CH3COO]- 635.38005 254.3
[M+Na-2H]- 597.34087 227.5
[M]+ 576.36565 240.5
[M]- 576.36675 240.5
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.