CID 496755

Nsc698199

Structural Information

Molecular Formula
C23H23NO3
SMILES
CC(C1=CC=CC=C1)N2COC3(C2CCC3)C#CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C23H23NO3/c1-17(19-6-3-2-4-7-19)24-15-27-23(12-5-8-22(23)24)13-11-18-9-10-20-21(14-18)26-16-25-20/h2-4,6-7,9-10,14,17,22H,5,8,12,15-16H2,1H3
InChIKey
NAIKJPWYUUENBU-UHFFFAOYSA-N
Compound name
6a-[2-(1,3-benzodioxol-5-yl)ethynyl]-3-(1-phenylethyl)-3a,4,5,6-tetrahydro-2H-cyclopenta[d][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1678 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17508 182.8
[M+Na]+ 384.15702 193.1
[M-H]- 360.16052 190.2
[M+NH4]+ 379.20162 196.6
[M+K]+ 400.13096 184.6
[M+H-H2O]+ 344.16506 170.2
[M+HCOO]- 406.16600 192.2
[M+CH3COO]- 420.18165 191.5
[M+Na-2H]- 382.14247 180.3
[M]+ 361.16725 177.5
[M]- 361.16835 177.5
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.