CID 6475529

Pseudopteroxazole

Structural Information

Molecular Formula
C21H27NO
SMILES
C[C@H]1CC[C@@H]2[C@H](C[C@H](C3=C(C4=C(C1=C23)OC=N4)C)C=C(C)C)C
InChI
InChI=1S/C21H27NO/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)20-21(17)23-10-22-20/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13-,15+,16+/m0/s1
InChIKey
HTRVXIUUWGLCAT-WMHQRMGPSA-N
Compound name
(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

8
Patents

309.20926 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21654 178.2
[M+Na]+ 332.19848 186.7
[M-H]- 308.20198 182.9
[M+NH4]+ 327.24308 196.4
[M+K]+ 348.17242 181.6
[M+H-H2O]+ 292.20652 171.0
[M+HCOO]- 354.20746 191.3
[M+CH3COO]- 368.22311 188.8
[M+Na-2H]- 330.18393 178.3
[M]+ 309.20871 179.9
[M]- 309.20981 179.9
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.