CID 139291716

Epoxybetaenone

Structural Information

Molecular Formula
C21H34O3
SMILES
CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@H](C[C@@H]2[C@@H]3[C@]1(O3)C)C)C)(C)C(=O)/C=C\O
InChI
InChI=1S/C21H34O3/c1-7-13(3)18-20(5,16(23)8-9-22)17-14(4)10-12(2)11-15(17)19-21(18,6)24-19/h8-9,12-15,17-19,22H,7,10-11H2,1-6H3/b9-8-/t12-,13+,14+,15-,17-,18+,19+,20+,21-/m0/s1
InChIKey
HZOURVGPGTYAHC-VUMBTFJMSA-N
Compound name
(Z)-1-[(1aS,2R,3R,3aS,4R,6S,7aS,7bR)-2-[(2R)-butan-2-yl]-1a,3,4,6-tetramethyl-2,3a,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-hydroxyprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2508 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 180.4
[M+Na]+ 357.24002 191.3
[M+NH4]+ 352.28462 191.0
[M+K]+ 373.21396 183.7
[M-H]- 333.24352 189.8
[M+Na-2H]- 355.22547 184.6
[M]+ 334.25025 186.1
[M]- 334.25135 186.1
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.