PubChemLite - Incb13739 (C28H25N3O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=C(C=C1)C2=CC=C(C=C2)C3(CC3)C(=O)N4CC[C@]5(C4)C6=CC=CC=C6C(=O)O5

InChI

InChI=1S/C28H25N3O4/c1-29-24(32)23-11-8-19(16-30-23)18-6-9-20(10-7-18)27(12-13-27)26(34)31-15-14-28(17-31)22-5-3-2-4-21(22)25(33)35-28/h2-11,16H,12-15,17H2,1H3,(H,29,32)/t28-/m0/s1

InChIKey

BDQCDIWFPIDPQU-NDEPHWFRSA-N

Compound name

N-methyl-5-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide

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]+	468.19178	208.8
[M+Na]+	490.17372	216.5
[M-H]-	466.17722	222.6
[M+NH4]+	485.21832	215.8
[M+K]+	506.14766	212.7
[M+H-H2O]+	450.18176	200.6
[M+HCOO]-	512.18270	224.2
[M+CH3COO]-	526.19835	217.0
[M+Na-2H]-	488.15917	207.5
[M]+	467.18395	211.0
[M]-	467.18505	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19178

208.8

[M+Na]+

490.17372

216.5

[M-H]-

466.17722

222.6

[M+NH4]+

485.21832

215.8

[M+K]+

506.14766

212.7

[M+H-H2O]+

450.18176

200.6

[M+HCOO]-

512.18270

224.2

[M+CH3COO]-

526.19835

217.0

[M+Na-2H]-

488.15917

207.5

[M]+

467.18395

211.0

[M]-

467.18505

211.0

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

Incb13739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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