PubChemLite - Cascade blue (C33H40N3)

Structural Information

Molecular Formula

SMILES

CCNC1=CC(=CC2=CC=CC=C21)C(=C3C=CC(=[N+](CC)CC)C=C3)C4=CC=C(C=C4)N(CC)CC

InChI

InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1

InChIKey

CZPLANDPABRVHX-UHFFFAOYSA-N

Compound name

[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

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]+	479.32952	229.1
[M+Na]+	501.31146	229.6
[M-H]-	477.31496	239.8
[M+NH4]+	496.35606	236.8
[M+K]+	517.28540	217.5
[M+H-H2O]+	461.31950	219.0
[M+HCOO]-	523.32044	248.7
[M+CH3COO]-	537.33609	248.9
[M+Na-2H]-	499.29691	229.1
[M]+	478.32169	227.3
[M]-	478.32279	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.32952

229.1

[M+Na]+

501.31146

229.6

[M-H]-

477.31496

239.8

[M+NH4]+

496.35606

236.8

[M+K]+

517.28540

217.5

[M+H-H2O]+

461.31950

219.0

[M+HCOO]-

523.32044

248.7

[M+CH3COO]-

537.33609

248.9

[M+Na-2H]-

499.29691

229.1

[M]+

478.32169

227.3

[M]-

478.32279

227.3

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

Cascade blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe