PubChemLite - Nsc647433 (C27H33N3O4)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)OC)/C(CN1CCCCC1)C(C2=C(C3=CC=CC=C3OC2)O)C4=CC=CC=C4

InChI

InChI=1S/C27H33N3O4/c1-19(28-29-27(32)33-2)22(17-30-15-9-4-10-16-30)25(20-11-5-3-6-12-20)23-18-34-24-14-8-7-13-21(24)26(23)31/h3,5-8,11-14,22,25,31H,4,9-10,15-18H2,1-2H3,(H,29,32)/b28-19+

InChIKey

AEKMAVFCRPYIEQ-TURZUDJPSA-N

Compound name

methyl N-[(E)-[4-(4-hydroxy-2H-chromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]carbamate

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]+	464.25438	212.5
[M+Na]+	486.23632	210.8
[M-H]-	462.23982	219.4
[M+NH4]+	481.28092	216.5
[M+K]+	502.21026	208.5
[M+H-H2O]+	446.24436	200.5
[M+HCOO]-	508.24530	224.3
[M+CH3COO]-	522.26095	239.8
[M+Na-2H]-	484.22177	211.5
[M]+	463.24655	208.3
[M]-	463.24765	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.25438

212.5

[M+Na]+

486.23632

210.8

[M-H]-

462.23982

219.4

[M+NH4]+

481.28092

216.5

[M+K]+

502.21026

208.5

[M+H-H2O]+

446.24436

200.5

[M+HCOO]-

508.24530

224.3

[M+CH3COO]-

522.26095

239.8

[M+Na-2H]-

484.22177

211.5

[M]+

463.24655

208.3

[M]-

463.24765

208.3

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

Nsc647433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe