PubChemLite - Nsc647597 (C28H30N4O4)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)CC#N)/C(CN1CCCCC1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C28H30N4O4/c1-19(30-31-24(33)14-15-29)22(18-32-16-8-3-9-17-32)25(20-10-4-2-5-11-20)26-27(34)21-12-6-7-13-23(21)36-28(26)35/h2,4-7,10-13,22,25,34H,3,8-9,14,16-18H2,1H3,(H,31,33)/b30-19+

InChIKey

FXTJOKZLPUSUGR-NDZAJKAJSA-N

Compound name

2-cyano-N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-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]+	487.23398	222.9
[M+Na]+	509.21592	226.0
[M-H]-	485.21942	227.5
[M+NH4]+	504.26052	225.2
[M+K]+	525.18986	219.5
[M+H-H2O]+	469.22396	204.7
[M+HCOO]-	531.22490	232.6
[M+CH3COO]-	545.24055	250.3
[M+Na-2H]-	507.20137	220.5
[M]+	486.22615	214.6
[M]-	486.22725	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.23398

222.9

[M+Na]+

509.21592

226.0

[M-H]-

485.21942

227.5

[M+NH4]+

504.26052

225.2

[M+K]+

525.18986

219.5

[M+H-H2O]+

469.22396

204.7

[M+HCOO]-

531.22490

232.6

[M+CH3COO]-

545.24055

250.3

[M+Na-2H]-

507.20137

220.5

[M]+

486.22615

214.6

[M]-

486.22725

214.6

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

Nsc647597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe