PubChemLite - Astraphloxin (C25H29N2)

Structural Information

Molecular Formula

C₂₅H₂₉N₂

SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3C)(C)C)C)C

InChI

InChI=1S/C25H29N2/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h7-17H,1-6H3/q+1

InChIKey

VNUWMMGQKKIMQY-UHFFFAOYSA-N

Compound name

(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

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]+	358.24034	192.8
[M+Na]+	380.22228	204.1
[M-H]-	356.22578	200.0
[M+NH4]+	375.26688	213.2
[M+K]+	396.19622	190.2
[M+H-H2O]+	340.23032	187.0
[M+HCOO]-	402.23126	210.5
[M+CH3COO]-	416.24691	212.0
[M+Na-2H]-	378.20773	194.1
[M]+	357.23251	194.4
[M]-	357.23361	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.24034

192.8

[M+Na]+

380.22228

204.1

[M-H]-

356.22578

200.0

[M+NH4]+

375.26688

213.2

[M+K]+

396.19622

190.2

[M+H-H2O]+

340.23032

187.0

[M+HCOO]-

402.23126

210.5

[M+CH3COO]-

416.24691

212.0

[M+Na-2H]-

378.20773

194.1

[M]+

357.23251

194.4

[M]-

357.23361

194.4

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

Astraphloxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe