PubChemLite - Nsc608750 (C20H27N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N5CCN(CC5)C

InChI

InChI=1S/C20H27N5O5/c1-10-14(24-6-4-23(2)5-7-24)17(27)13-11(9-30-19(21)28)20(29-3)18-12(22-18)8-25(20)15(13)16(10)26/h11-12,18,22H,4-9H2,1-3H3,(H2,21,28)

InChIKey

OMXPJKGTXJDDFQ-UHFFFAOYSA-N

Compound name

[7-methoxy-12-methyl-11-(4-methylpiperazin-1-yl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

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]+	418.20851	209.5
[M+Na]+	440.19045	218.7
[M-H]-	416.19395	212.0
[M+NH4]+	435.23505	217.3
[M+K]+	456.16439	211.3
[M+H-H2O]+	400.19849	203.6
[M+HCOO]-	462.19943	216.8
[M+CH3COO]-	476.21508	215.7
[M+Na-2H]-	438.17590	204.1
[M]+	417.20068	211.7
[M]-	417.20178	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.20851

209.5

[M+Na]+

440.19045

218.7

[M-H]-

416.19395

212.0

[M+NH4]+

435.23505

217.3

[M+K]+

456.16439

211.3

[M+H-H2O]+

400.19849

203.6

[M+HCOO]-

462.19943

216.8

[M+CH3COO]-

476.21508

215.7

[M+Na-2H]-

438.17590

204.1

[M]+

417.20068

211.7

[M]-

417.20178

211.7

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

Nsc608750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe