CID 50986221

Botrydial

Structural Information

Molecular Formula
C17H26O5
SMILES
C[C@@H]1CC([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C
InChI
InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13?,14+,16-,17-/m1/s1
InChIKey
SJFIYVCSGNWVPJ-CHLZOFCBSA-N
Compound name
[(1S,3aR,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

89
Patents

310.178 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18528 165.1
[M+Na]+ 333.16722 173.8
[M-H]- 309.17072 168.4
[M+NH4]+ 328.21182 188.8
[M+K]+ 349.14116 171.4
[M+H-H2O]+ 293.17526 163.5
[M+HCOO]- 355.17620 180.7
[M+CH3COO]- 369.19185 205.0
[M+Na-2H]- 331.15267 166.7
[M]+ 310.17745 167.8
[M]- 310.17855 167.8
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.