PubChemLite - 157596-41-3 (C27H31N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)CC(CO/N=C\3/CCC4=C3C=CC5=CC=CC=C45)O

InChI

InChI=1S/C27H31N3O3/c1-32-27-9-5-4-8-26(27)30-16-14-29(15-17-30)18-21(31)19-33-28-25-13-12-23-22-7-3-2-6-20(22)10-11-24(23)25/h2-11,21,31H,12-19H2,1H3/b28-25-

InChIKey

MZEUIICDRXCEOF-FVDSYPCUSA-N

Compound name

1-[(Z)-1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino]oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

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]+	446.24382	207.6
[M+Na]+	468.22576	210.0
[M-H]-	444.22926	214.5
[M+NH4]+	463.27036	216.1
[M+K]+	484.19970	203.9
[M+H-H2O]+	428.23380	195.4
[M+HCOO]-	490.23474	220.9
[M+CH3COO]-	504.25039	213.8
[M+Na-2H]-	466.21121	206.9
[M]+	445.23599	205.2
[M]-	445.23709	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.24382

207.6

[M+Na]+

468.22576

210.0

[M-H]-

444.22926

214.5

[M+NH4]+

463.27036

216.1

[M+K]+

484.19970

203.9

[M+H-H2O]+

428.23380

195.4

[M+HCOO]-

490.23474

220.9

[M+CH3COO]-

504.25039

213.8

[M+Na-2H]-

466.21121

206.9

[M]+

445.23599

205.2

[M]-

445.23709

205.2

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

157596-41-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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