PubChemLite - Nsc 125876 (C28H29N2O2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2N(C1=CC3=C(C(=CC4=[N+](C5=CC=CC=C5C4(C)C)C)C3=O)O)C)C

InChI

InChI=1S/C28H28N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-16H,1-6H3/p+1

InChIKey

YOYCQJDHFJMODW-UHFFFAOYSA-O

Compound name

3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one

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]+	426.23018	210.0
[M+Na]+	448.21212	220.5
[M-H]-	424.21562	219.5
[M+NH4]+	443.25672	220.7
[M+K]+	464.18606	209.2
[M+H-H2O]+	408.22016	200.6
[M+HCOO]-	470.22110	224.9
[M+CH3COO]-	484.23675	225.3
[M+Na-2H]-	446.19757	208.1
[M]+	425.22235	220.9
[M]-	425.22345	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.23018

210.0

[M+Na]+

448.21212

220.5

[M-H]-

424.21562

219.5

[M+NH4]+

443.25672

220.7

[M+K]+

464.18606

209.2

[M+H-H2O]+

408.22016

200.6

[M+HCOO]-

470.22110

224.9

[M+CH3COO]-

484.23675

225.3

[M+Na-2H]-

446.19757

208.1

[M]+

425.22235

220.9

[M]-

425.22345

220.9

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

Nsc 125876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe