CID 5279216

[[ethoxy(methoxy)methoxy]-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] decanoate

Structural Information

Molecular Formula
C34H54O9
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]2OC(OC)OCC)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C34H54O9/c1-8-10-11-12-13-14-15-16-26(36)43-34-27(31(34,5)6)24-18-23(20-35)19-32(38)25(17-21(3)28(32)37)33(24,39)22(4)29(34)42-30(40-7)41-9-2/h17-18,22,24-25,27,29-30,35,38-39H,8-16,19-20H2,1-7H3/t22-,24+,25-,27-,29-,30?,32-,33-,34-/m1/s1
InChIKey
FIBXXEILYWPJAR-URFJGLEWSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-[ethoxy(methoxy)methoxy]-1,6-dihydroxy-8-(hydroxymethyl)-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

606.3768 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.38408 233.4
[M+Na]+ 629.36602 237.1
[M-H]- 605.36952 235.0
[M+NH4]+ 624.41062 241.7
[M+K]+ 645.33996 236.9
[M+H-H2O]+ 589.37406 232.7
[M+HCOO]- 651.37500 236.3
[M+CH3COO]- 665.39065 257.7
[M+Na-2H]- 627.35147 231.0
[M]+ 606.37625 244.6
[M]- 606.37735 244.6
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.