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

12
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

literature stripe

Patent stripe

patents stripe