PubChemLite - (2z)-2-[(5-hex-5-enyl-1h-pyrrol-2-yl)methylene]-3-methoxy-5-[5-[(1e)-1-methylpenta-1,4-dienyl]-1h-pyrrol-2-yl]pyrrole (C26H31N3O)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC=C)/C1=CC=C(N1)C2=N/C(=C\C3=CC=C(N3)CCCCC=C)/C(=C2)OC

InChI

InChI=1S/C26H31N3O/c1-5-7-9-10-12-20-13-14-21(27-20)17-25-26(30-4)18-24(29-25)23-16-15-22(28-23)19(3)11-8-6-2/h5-6,11,13-18,27-28H,1-2,7-10,12H2,3-4H3/b19-11+,25-17-

InChIKey

JAVZYQQZNLBDKH-PDAIRFSASA-N

Compound name

(2Z)-5-[5-[(2E)-hexa-2,5-dien-2-yl]-1H-pyrrol-2-yl]-2-[(5-hex-5-enyl-1H-pyrrol-2-yl)methylidene]-3-methoxypyrrole

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]+	402.25398	204.0
[M+Na]+	424.23592	210.5
[M-H]-	400.23942	208.1
[M+NH4]+	419.28052	215.2
[M+K]+	440.20986	201.3
[M+H-H2O]+	384.24396	194.6
[M+HCOO]-	446.24490	222.5
[M+CH3COO]-	460.26055	219.5
[M+Na-2H]-	422.22137	196.0
[M]+	401.24615	205.9
[M]-	401.24725	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.25398

204.0

[M+Na]+

424.23592

210.5

[M-H]-

400.23942

208.1

[M+NH4]+

419.28052

215.2

[M+K]+

440.20986

201.3

[M+H-H2O]+

384.24396

194.6

[M+HCOO]-

446.24490

222.5

[M+CH3COO]-

460.26055

219.5

[M+Na-2H]-

422.22137

196.0

[M]+

401.24615

205.9

[M]-

401.24725

205.9

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

(2z)-2-[(5-hex-5-enyl-1h-pyrrol-2-yl)methylene]-3-methoxy-5-[5-[(1e)-1-methylpenta-1,4-dienyl]-1h-pyrrol-2-yl]pyrrole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe