PubChemLite - Schembl26622605 (C28H31FN4O5)

Structural Information

Molecular Formula

SMILES

CCCCCN(C)CC1=C(C=CC(=C1)C(=O)OCC)N2C(=O)C3=C(C2=O)NC4=C(C3=O)C=C(C=C4NC)F

InChI

InChI=1S/C28H31FN4O5/c1-5-7-8-11-32(4)15-17-12-16(28(37)38-6-2)9-10-21(17)33-26(35)22-24(27(33)36)31-23-19(25(22)34)13-18(29)14-20(23)30-3/h9-10,12-14,30H,5-8,11,15H2,1-4H3,(H,31,34)

InChIKey

XIJOJVMSJITOSN-UHFFFAOYSA-N

Compound name

ethyl 4-[7-fluoro-5-(methylamino)-1,3,9-trioxo-4H-pyrrolo[3,4-b]quinolin-2-yl]-3-[[methyl(pentyl)amino]methyl]benzoate

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]+	523.23512	228.5
[M+Na]+	545.21706	235.5
[M-H]-	521.22056	233.4
[M+NH4]+	540.26166	235.2
[M+K]+	561.19100	230.0
[M+H-H2O]+	505.22510	217.4
[M+HCOO]-	567.22604	244.0
[M+CH3COO]-	581.24169	257.5
[M+Na-2H]-	543.20251	224.3
[M]+	522.22729	234.1
[M]-	522.22839	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.23512

228.5

[M+Na]+

545.21706

235.5

[M-H]-

521.22056

233.4

[M+NH4]+

540.26166

235.2

[M+K]+

561.19100

230.0

[M+H-H2O]+

505.22510

217.4

[M+HCOO]-

567.22604

244.0

[M+CH3COO]-

581.24169

257.5

[M+Na-2H]-

543.20251

224.3

[M]+

522.22729

234.1

[M]-

522.22839

234.1

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

Schembl26622605

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe