PubChemLite - Chembl1911272 (C27H24FN5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)([C@H]1C2=C(N=C(C=C2)C3=CC(=C(C=C3)C(=O)N(C)C)F)OC4=CC=CC=C14)C(=O)NC5=NN=CS5

InChI

InChI=1S/C27H24FN5O3S/c1-27(2,25(35)31-26-32-29-14-37-26)22-17-7-5-6-8-21(17)36-23-18(22)11-12-20(30-23)15-9-10-16(19(28)13-15)24(34)33(3)4/h5-14,22H,1-4H3,(H,31,32,35)/t22-/m1/s1

InChIKey

NFBRIOXZUUCQFQ-JOCHJYFZSA-N

Compound name

2-fluoro-N,N-dimethyl-4-[(5R)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]benzamide

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]+	518.16568	223.2
[M+Na]+	540.14762	229.8
[M-H]-	516.15112	231.6
[M+NH4]+	535.19222	227.8
[M+K]+	556.12156	225.5
[M+H-H2O]+	500.15566	212.1
[M+HCOO]-	562.15660	232.3
[M+CH3COO]-	576.17225	229.8
[M+Na-2H]-	538.13307	224.3
[M]+	517.15785	227.4
[M]-	517.15895	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.16568

223.2

[M+Na]+

540.14762

229.8

[M-H]-

516.15112

231.6

[M+NH4]+

535.19222

227.8

[M+K]+

556.12156

225.5

[M+H-H2O]+

500.15566

212.1

[M+HCOO]-

562.15660

232.3

[M+CH3COO]-

576.17225

229.8

[M+Na-2H]-

538.13307

224.3

[M]+

517.15785

227.4

[M]-

517.15895

227.4

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

Chembl1911272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe