CID 134816084

[hydroxy-(hydroxymethyl)-isobutoxy-tetramethyl-oxo-[?]yl] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C29H42O6
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OCC(C)C)CO)C)O)C
InChI
InChI=1S/C29H42O6/c1-9-16(4)26(32)35-25-18(6)28(33)21-10-17(5)23(31)20(21)11-19(13-30)12-22(28)24-27(7,8)29(24,25)34-14-15(2)3/h9-10,12,15,18,20-22,24-25,30,33H,11,13-14H2,1-8H3/b16-9+/t18-,20+,21-,22+,24-,25-,28+,29-/m1/s1
InChIKey
RSXJGAOLJBMAIR-GMJDQDHVSA-N
Compound name
[(1R,2R,6S,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropoxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.29813 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.30541 206.3
[M+Na]+ 509.28735 212.7
[M-H]- 485.29085 210.5
[M+NH4]+ 504.33195 218.4
[M+K]+ 525.26129 211.0
[M+H-H2O]+ 469.29539 205.7
[M+HCOO]- 531.29633 211.8
[M+CH3COO]- 545.31198 241.6
[M+Na-2H]- 507.27280 202.6
[M]+ 486.29758 211.7
[M]- 486.29868 211.7
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.