PubChemLite - Pnu156804 (C31H39N3O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC1=CC=C(N1)/C=C\2/C(=CC(=N2)C3=CC=CN3)OCC4=CC=CC=C4

InChI

InChI=1S/C31H39N3O/c1-2-3-4-5-6-7-8-9-13-17-26-19-20-27(33-26)22-30-31(35-24-25-15-11-10-12-16-25)23-29(34-30)28-18-14-21-32-28/h10-12,14-16,18-23,32-33H,2-9,13,17,24H2,1H3/b30-22-

InChIKey

MGKRFXUXVGIZKC-SWKFRHMKSA-N

Compound name

(2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole

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]+	470.31661	218.0
[M+Na]+	492.29855	221.9
[M-H]-	468.30205	224.3
[M+NH4]+	487.34315	225.7
[M+K]+	508.27249	212.4
[M+H-H2O]+	452.30659	206.6
[M+HCOO]-	514.30753	236.4
[M+CH3COO]-	528.32318	224.4
[M+Na-2H]-	490.28400	211.2
[M]+	469.30878	221.1
[M]-	469.30988	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.31661

218.0

[M+Na]+

492.29855

221.9

[M-H]-

468.30205

224.3

[M+NH4]+

487.34315

225.7

[M+K]+

508.27249

212.4

[M+H-H2O]+

452.30659

206.6

[M+HCOO]-

514.30753

236.4

[M+CH3COO]-

528.32318

224.4

[M+Na-2H]-

490.28400

211.2

[M]+

469.30878

221.1

[M]-

469.30988

221.1

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

Pnu156804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe