PubChemLite - Schembl12021075 (C25H21N5O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CC2CN3C4=CC=CC=C4C5=C3C(=C(C(=O)N5C6=CC=C(C=C6)[N+](=O)[O-])C#N)O2

InChI

InChI=1S/C25H21N5O4/c26-13-20-24-23-22(29(25(20)31)16-7-9-17(10-8-16)30(32)33)19-5-1-2-6-21(19)28(23)15-18(34-24)14-27-11-3-4-12-27/h1-2,5-10,18H,3-4,11-12,14-15H2

InChIKey

KTVIPEGYKDLGJK-UHFFFAOYSA-N

Compound name

8-(4-nitrophenyl)-7-oxo-3-(pyrrolidin-1-ylmethyl)-4-oxa-1,8-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene-6-carbonitrile

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]+	456.16664	209.7
[M+Na]+	478.14858	218.3
[M-H]-	454.15208	214.7
[M+NH4]+	473.19318	216.1
[M+K]+	494.12252	204.1
[M+H-H2O]+	438.15662	195.7
[M+HCOO]-	500.15756	219.9
[M+CH3COO]-	514.17321	236.1
[M+Na-2H]-	476.13403	210.4
[M]+	455.15881	204.0
[M]-	455.15991	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16664

209.7

[M+Na]+

478.14858

218.3

[M-H]-

454.15208

214.7

[M+NH4]+

473.19318

216.1

[M+K]+

494.12252

204.1

[M+H-H2O]+

438.15662

195.7

[M+HCOO]-

500.15756

219.9

[M+CH3COO]-

514.17321

236.1

[M+Na-2H]-

476.13403

210.4

[M]+

455.15881

204.0

[M]-

455.15991

204.0

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

Schembl12021075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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