PubChemLite - Nsc647434 (C26H29N3O5)

Structural Information

Molecular Formula

SMILES

COC(=O)N/N=C(\CCN1CCCC1)/CC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C26H29N3O5/c1-33-26(32)28-27-19(13-16-29-14-7-8-15-29)17-21(18-9-3-2-4-10-18)23-24(30)20-11-5-6-12-22(20)34-25(23)31/h2-6,9-12,21,30H,7-8,13-17H2,1H3,(H,28,32)/b27-19+

InChIKey

QWZAWFVVTPEGFG-ZXVVBBHZSA-N

Compound name

methyl N-[(Z)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-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]+	464.21800	210.9
[M+Na]+	486.19994	212.7
[M-H]-	462.20344	219.7
[M+NH4]+	481.24454	217.4
[M+K]+	502.17388	210.0
[M+H-H2O]+	446.20798	200.1
[M+HCOO]-	508.20892	228.2
[M+CH3COO]-	522.22457	237.7
[M+Na-2H]-	484.18539	210.2
[M]+	463.21017	211.8
[M]-	463.21127	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.21800

210.9

[M+Na]+

486.19994

212.7

[M-H]-

462.20344

219.7

[M+NH4]+

481.24454

217.4

[M+K]+

502.17388

210.0

[M+H-H2O]+

446.20798

200.1

[M+HCOO]-

508.20892

228.2

[M+CH3COO]-

522.22457

237.7

[M+Na-2H]-

484.18539

210.2

[M]+

463.21017

211.8

[M]-

463.21127

211.8

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

Nsc647434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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