PubChemLite - 245514-32-3 (C22H23N3O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	362.18630	193.7
[M+Na]+	384.16824	205.3
[M+NH4]+	379.21284	198.0
[M+K]+	400.14218	195.7
[M-H]-	360.17174	191.5
[M+Na-2H]-	382.15369	194.5
[M]+	361.17847	193.9
[M]-	361.17957	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.18630

193.7

[M+Na]+

384.16824

205.3

[M+NH4]+

379.21284

198.0

[M+K]+

400.14218

195.7

[M-H]-

360.17174

191.5

[M+Na-2H]-

382.15369

194.5

[M]+

361.17847

193.9

[M]-

361.17957

193.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

245514-32-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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