PubChemLite - S33084 (C29H29N3O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2COC3=C([C@H]2CN1CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C=C(C=C3)C#N

InChI

InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1

InChIKey

QQJHRQZZCNYDMX-VPUSJEBWSA-N

Compound name

N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide

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]+	452.23326	220.3
[M+Na]+	474.21520	233.1
[M+NH4]+	469.25980	224.5
[M+K]+	490.18914	221.4
[M-H]-	450.21870	220.4
[M+Na-2H]-	472.20065	222.6
[M]+	451.22543	221.4
[M]-	451.22653	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.23326

220.3

[M+Na]+

474.21520

233.1

[M+NH4]+

469.25980

224.5

[M+K]+

490.18914

221.4

[M-H]-

450.21870

220.4

[M+Na-2H]-

472.20065

222.6

[M]+

451.22543

221.4

[M]-

451.22653

221.4

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

S33084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe