PubChemLite - 764692-92-4 (C27H27N3O5)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)C

InChI

InChI=1S/C27H27N3O5/c1-3-4-17-34-23-15-9-21(10-16-23)27(33)35-24-13-7-20(8-14-24)18-28-30-26(32)25(31)29-22-11-5-19(2)6-12-22/h5-16,18H,3-4,17H2,1-2H3,(H,29,31)(H,30,32)/b28-18+

InChIKey

UKRDZZVBLVTHEL-MTDXEUNCSA-N

Compound name

[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

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]+	474.20235	216.1
[M+Na]+	496.18429	218.2
[M-H]-	472.18779	226.0
[M+NH4]+	491.22889	222.6
[M+K]+	512.15823	215.1
[M+H-H2O]+	456.19233	204.0
[M+HCOO]-	518.19327	240.3
[M+CH3COO]-	532.20892	244.7
[M+Na-2H]-	494.16974	216.3
[M]+	473.19452	219.6
[M]-	473.19562	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.20235

216.1

[M+Na]+

496.18429

218.2

[M-H]-

472.18779

226.0

[M+NH4]+

491.22889

222.6

[M+K]+

512.15823

215.1

[M+H-H2O]+

456.19233

204.0

[M+HCOO]-

518.19327

240.3

[M+CH3COO]-

532.20892

244.7

[M+Na-2H]-

494.16974

216.3

[M]+

473.19452

219.6

[M]-

473.19562

219.6

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

764692-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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