CID 134816086

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

Structural Information

Molecular Formula
C29H40O6
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)C=O)C)O)C
InChI
InChI=1S/C29H40O6/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/h9-10,12-13,15,18,20-22,24-25,33H,11,14H2,1-8H3/b16-9+/t18-,20+,21-,22+,24-,25-,28+,29-/m1/s1
InChIKey
SYSFAMROZPGKQK-GMJDQDHVSA-N
Compound name
[(1R,2R,6S,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-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

484.2825 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.28978 205.8
[M+Na]+ 507.27172 212.7
[M-H]- 483.27522 211.2
[M+NH4]+ 502.31632 218.4
[M+K]+ 523.24566 211.0
[M+H-H2O]+ 467.27976 204.9
[M+HCOO]- 529.28070 212.8
[M+CH3COO]- 543.29635 242.9
[M+Na-2H]- 505.25717 202.3
[M]+ 484.28195 212.0
[M]- 484.28305 212.0
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.