CID 118855983

Okadaol

Structural Information

Molecular Formula
C44H70O12
SMILES
C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H](C3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@H]6CC(=C[C@@]7(O6)[C@@H](CCC(O7)C[C@](C)(CO)O)O)C)O)O
InChI
InChI=1S/C44H70O12/c1-26-21-35(54-44(23-26)36(47)12-11-32(53-44)24-41(6,49)25-45)27(2)9-10-31-14-18-43(52-31)19-15-34-40(56-43)37(48)30(5)39(51-34)33(46)22-29(4)38-28(3)13-17-42(55-38)16-7-8-20-50-42/h9-10,23,27-29,31-40,45-49H,5,7-8,11-22,24-25H2,1-4,6H3/b10-9+/t27-,28-,29+,31+,32?,33+,34-,35-,36-,37-,38+,39?,40-,41-,42+,43+,44-/m1/s1
InChIKey
ZZNQQYSOWRXXJH-CIXSJYIMSA-N
Compound name
(2R)-3-[(2R,6R,11R)-2-[(E,2R)-4-[(2'R,4R,4aS,6S,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.48676 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.49404 283.9
[M+Na]+ 813.47598 280.8
[M-H]- 789.47948 280.2
[M+NH4]+ 808.52058 283.7
[M+K]+ 829.44992 284.0
[M+H-H2O]+ 773.48402 279.5
[M+HCOO]- 835.48496 284.6
[M+CH3COO]- 849.50061 287.4
[M+Na-2H]- 811.46143 307.5
[M]+ 790.48621 291.6
[M]- 790.48731 291.6
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.