CID 9841864

245514-32-3

Structural Information

Molecular Formula
C22H23N3O2
SMILES
CC(=O)NC1=CC=C(C=C1)CCN2C[C@H]3COC4=C([C@@H]3C2)C=C(C=C4)C#N
InChI
InChI=1S/C22H23N3O2/c1-15(26)24-19-5-2-16(3-6-19)8-9-25-12-18-14-27-22-7-4-17(11-23)10-20(22)21(18)13-25/h2-7,10,18,21H,8-9,12-14H2,1H3,(H,24,26)/t18-,21+/m0/s1
InChIKey
ZDZWIQDJFWTDAM-GHTZIAJQSA-N
Compound name
N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

12
Patents

361.17902 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.186296 189.0
[M+Na]+ 384.168238 197.6
[M-H]- 360.171744 193.7
[M+NH4]+ 379.212843 200.6
[M+K]+ 400.142178 189.0
[M+H-H2O]+ 344.176280 173.6
[M+HCOO]- 406.177221 201.6
[M+CH3COO]- 420.192871 196.6
[M+Na-2H]- 382.153686 189.6
[M]+ 361.17847142 182.7
[M]- 361.17956858 182.7
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