CID 470319

(6r,9s)-6-[(1s)-1,5-dimethylhex-4-enyl]-4,9-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole

Structural Information

Molecular Formula
C21H29NO
SMILES
C[C@H]1CC[C@@H](C2=C1C3=C(C(=C2)C)N=CO3)[C@@H](C)CCC=C(C)C
InChI
InChI=1S/C21H29NO/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h7,11-12,14-15,17H,6,8-10H2,1-5H3/t14-,15-,17+/m0/s1
InChIKey
HXPRVILAXUEVFC-YQQAZPJKSA-N
Compound name
(6R,9S)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

311.2249 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.23218 180.3
[M+Na]+ 334.21412 187.7
[M-H]- 310.21762 184.6
[M+NH4]+ 329.25872 197.0
[M+K]+ 350.18806 183.4
[M+H-H2O]+ 294.22216 173.2
[M+HCOO]- 356.22310 195.8
[M+CH3COO]- 370.23875 212.3
[M+Na-2H]- 332.19957 179.7
[M]+ 311.22435 183.2
[M]- 311.22545 183.2
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.