PubChemLite - 34411-77-3 (C39H45N4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)/C=C/C=C/C=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C

InChI

InChI=1S/C39H45N4/c1-40(2)34-22-14-30(15-23-34)38(31-16-24-35(25-17-31)41(3)4)12-10-9-11-13-39(32-18-26-36(27-19-32)42(5)6)33-20-28-37(29-21-33)43(7)8/h9-29H,1-8H3/q+1

InChIKey

ZNBPLCFXBNOWIW-UHFFFAOYSA-N

Compound name

dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

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]+	570.37172	254.7
[M+Na]+	592.35366	252.6
[M-H]-	568.35716	269.3
[M+NH4]+	587.39826	257.9
[M+K]+	608.32760	241.4
[M+H-H2O]+	552.36170	242.8
[M+HCOO]-	614.36264	275.1
[M+CH3COO]-	628.37829	271.4
[M+Na-2H]-	590.33911	249.2
[M]+	569.36389	252.5
[M]-	569.36499	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.37172

254.7

[M+Na]+

592.35366

252.6

[M-H]-

568.35716

269.3

[M+NH4]+

587.39826

257.9

[M+K]+

608.32760

241.4

[M+H-H2O]+

552.36170

242.8

[M+HCOO]-

614.36264

275.1

[M+CH3COO]-

628.37829

271.4

[M+Na-2H]-

590.33911

249.2

[M]+

569.36389

252.5

[M]-

569.36499

252.5

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

34411-77-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe