PubChemLite - Violet bnp (C41H46N3O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C41H45N3O6S2/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50)/p+1

InChIKey

BTWMAWYAYFSBNC-UHFFFAOYSA-O

Compound name

[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]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]+	741.29008	258.2
[M+Na]+	763.27202	269.6
[M+NH4]+	758.31662	261.8
[M+K]+	779.24596	261.1
[M-H]-	739.27552	267.8
[M+Na-2H]-	761.25747	270.7
[M]+	740.28225	263.6
[M]-	740.28335	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.29008

258.2

[M+Na]+

763.27202

269.6

[M+NH4]+

758.31662

261.8

[M+K]+

779.24596

261.1

[M-H]-

739.27552

267.8

[M+Na-2H]-

761.25747

270.7

[M]+

740.28225

263.6

[M]-

740.28335

263.6

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

Violet bnp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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