PubChemLite - Nsc647579 (C27H28N4O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CC/C(=N\NC(=O)CC#N)/CC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C27H28N4O4/c28-14-12-24(32)30-29-20(13-17-31-15-6-7-16-31)18-22(19-8-2-1-3-9-19)25-26(33)21-10-4-5-11-23(21)35-27(25)34/h1-5,8-11,22,33H,6-7,12-13,15-18H2,(H,30,32)/b29-20+

InChIKey

USIXATNMRSJMNY-ZTKZIYFRSA-N

Compound name

2-cyano-N-[(Z)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]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]+	473.21834	219.2
[M+Na]+	495.20028	223.8
[M-H]-	471.20378	224.6
[M+NH4]+	490.24488	224.0
[M+K]+	511.17422	216.6
[M+H-H2O]+	455.20832	201.7
[M+HCOO]-	517.20926	232.2
[M+CH3COO]-	531.22491	246.2
[M+Na-2H]-	493.18573	216.7
[M]+	472.21051	213.2
[M]-	472.21161	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21834

219.2

[M+Na]+

495.20028

223.8

[M-H]-

471.20378

224.6

[M+NH4]+

490.24488

224.0

[M+K]+

511.17422

216.6

[M+H-H2O]+

455.20832

201.7

[M+HCOO]-

517.20926

232.2

[M+CH3COO]-

531.22491

246.2

[M+Na-2H]-

493.18573

216.7

[M]+

472.21051

213.2

[M]-

472.21161

213.2

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

Nsc647579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe