PubChemLite - 136194-77-9 (C24H18N4O)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O

InChI

InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)

InChIKey

VWVYILCFSYNJHF-UHFFFAOYSA-N

Compound name

3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

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]+	379.15535	196.9
[M+Na]+	401.13729	213.3
[M-H]-	377.14079	199.9
[M+NH4]+	396.18189	212.6
[M+K]+	417.11123	198.5
[M+H-H2O]+	361.14533	182.4
[M+HCOO]-	423.14627	211.0
[M+CH3COO]-	437.16192	205.7
[M+Na-2H]-	399.12274	196.4
[M]+	378.14752	197.6
[M]-	378.14862	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.15535

196.9

[M+Na]+

401.13729

213.3

[M-H]-

377.14079

199.9

[M+NH4]+

396.18189

212.6

[M+K]+

417.11123

198.5

[M+H-H2O]+

361.14533

182.4

[M+HCOO]-

423.14627

211.0

[M+CH3COO]-

437.16192

205.7

[M+Na-2H]-

399.12274

196.4

[M]+

378.14752

197.6

[M]-

378.14862

197.6

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

136194-77-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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