CID 5279218

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

Structural Information

Molecular Formula
C32H50O7
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]2OCC)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C32H50O7/c1-7-9-10-11-12-13-14-15-25(34)39-32-26(29(32,5)6)23-17-22(19-33)18-30(36)24(16-20(3)27(30)35)31(23,37)21(4)28(32)38-8-2/h16-17,21,23-24,26,28,33,36-37H,7-15,18-19H2,1-6H3/t21-,23+,24-,26-,28-,30-,31-,32-/m1/s1
InChIKey
XBDXOHVKIUZJBO-VPQLAEANSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-ethoxy-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

546.35565 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.36293 222.2
[M+Na]+ 569.34487 227.7
[M-H]- 545.34837 224.5
[M+NH4]+ 564.38947 233.1
[M+K]+ 585.31881 225.4
[M+H-H2O]+ 529.35291 221.1
[M+HCOO]- 591.35385 226.5
[M+CH3COO]- 605.36950 248.2
[M+Na-2H]- 567.33032 220.4
[M]+ 546.35510 230.6
[M]- 546.35620 230.6
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.