PubChemLite - 97670-08-1 (C29H32N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC(=O)O/N=C(/CCN2CCN(CC2)C(=O)OCC3=CC=CC=C3)\C4=CC=CC=C4

InChI

InChI=1S/C29H32N4O5/c1-36-26-14-12-25(13-15-26)30-28(34)38-31-27(24-10-6-3-7-11-24)16-17-32-18-20-33(21-19-32)29(35)37-22-23-8-4-2-5-9-23/h2-15H,16-22H2,1H3,(H,30,34)/b31-27-

InChIKey

OSYRXYKTYZSVLD-QVTSOHHYSA-N

Compound name

benzyl 4-[(3Z)-3-[(4-methoxyphenyl)carbamoyloxyimino]-3-phenylpropyl]piperazine-1-carboxylate

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]+	517.24452	223.1
[M+Na]+	539.22646	221.9
[M-H]-	515.22996	231.8
[M+NH4]+	534.27106	224.1
[M+K]+	555.20040	218.3
[M+H-H2O]+	499.23450	208.3
[M+HCOO]-	561.23544	239.5
[M+CH3COO]-	575.25109	247.0
[M+Na-2H]-	537.21191	223.1
[M]+	516.23669	222.0
[M]-	516.23779	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.24452

223.1

[M+Na]+

539.22646

221.9

[M-H]-

515.22996

231.8

[M+NH4]+

534.27106

224.1

[M+K]+

555.20040

218.3

[M+H-H2O]+

499.23450

208.3

[M+HCOO]-

561.23544

239.5

[M+CH3COO]-

575.25109

247.0

[M+Na-2H]-

537.21191

223.1

[M]+

516.23669

222.0

[M]-

516.23779

222.0

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

97670-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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