PubChemLite - Ddd107498 (C27H31FN4O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCNC(=O)C2=CC(=NC3=C2C=C(C=C3)F)C4=CC=C(C=C4)CN5CCOCC5

InChI

InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33)

InChIKey

BENUHBSJOJMZEE-UHFFFAOYSA-N

Compound name

6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

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]+	463.25038	213.4
[M+Na]+	485.23232	215.5
[M-H]-	461.23582	220.2
[M+NH4]+	480.27692	217.2
[M+K]+	501.20626	208.9
[M+H-H2O]+	445.24036	198.9
[M+HCOO]-	507.24130	223.4
[M+CH3COO]-	521.25695	218.3
[M+Na-2H]-	483.21777	210.4
[M]+	462.24255	207.1
[M]-	462.24365	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.25038

213.4

[M+Na]+

485.23232

215.5

[M-H]-

461.23582

220.2

[M+NH4]+

480.27692

217.2

[M+K]+

501.20626

208.9

[M+H-H2O]+

445.24036

198.9

[M+HCOO]-

507.24130

223.4

[M+CH3COO]-

521.25695

218.3

[M+Na-2H]-

483.21777

210.4

[M]+

462.24255

207.1

[M]-

462.24365

207.1

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

Ddd107498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe