PubChemLite - 171853-08-0 (C29H27N5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=N)/C(=C/C4=C(C5=CC=CC=C5N4)O)/C#N

InChI

InChI=1S/C29H27N5O/c30-20-23(19-26-28(35)24-13-7-8-14-25(24)32-26)29(31)34-17-15-33(16-18-34)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,19,27,31-32,35H,15-18H2/b23-19+,31-29?

InChIKey

AGOVFLWEJOCDTG-HUHWMQGVSA-N

Compound name

(E)-2-(4-benzhydrylpiperazine-1-carboximidoyl)-3-(3-hydroxy-1H-indol-2-yl)prop-2-enenitrile

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]+	462.22884	217.5
[M+Na]+	484.21078	222.2
[M-H]-	460.21428	219.7
[M+NH4]+	479.25538	219.8
[M+K]+	500.18472	209.3
[M+H-H2O]+	444.21882	198.5
[M+HCOO]-	506.21976	224.8
[M+CH3COO]-	520.23541	219.9
[M+Na-2H]-	482.19623	214.1
[M]+	461.22101	204.2
[M]-	461.22211	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.22884

217.5

[M+Na]+

484.21078

222.2

[M-H]-

460.21428

219.7

[M+NH4]+

479.25538

219.8

[M+K]+

500.18472

209.3

[M+H-H2O]+

444.21882

198.5

[M+HCOO]-

506.21976

224.8

[M+CH3COO]-

520.23541

219.9

[M+Na-2H]-

482.19623

214.1

[M]+

461.22101

204.2

[M]-

461.22211

204.2

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

171853-08-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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