PubChemLite - Bms-791826 (C28H26FN5O3S)

Structural Information

Molecular Formula

SMILES

CCN(C)C(=O)C1=C(C=C(C=C1)C2=NC3=C(C=C2)[C@H](C4=CC=CC=C4O3)C(C)(C)C(=O)NC5=NN=CS5)F

InChI

InChI=1S/C28H26FN5O3S/c1-5-34(4)25(35)17-11-10-16(14-20(17)29)21-13-12-19-23(18-8-6-7-9-22(18)37-24(19)31-21)28(2,3)26(36)32-27-33-30-15-38-27/h6-15,23H,5H2,1-4H3,(H,32,33,36)/t23-/m0/s1

InChIKey

DZBKAUMYTFPJIS-QHCPKHFHSA-N

Compound name

N-ethyl-2-fluoro-N-methyl-4-[(5S)-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]+	532.18128	227.4
[M+Na]+	554.16322	233.4
[M-H]-	530.16672	235.5
[M+NH4]+	549.20782	231.4
[M+K]+	570.13716	229.0
[M+H-H2O]+	514.17126	216.1
[M+HCOO]-	576.17220	236.1
[M+CH3COO]-	590.18785	233.5
[M+Na-2H]-	552.14867	228.0
[M]+	531.17345	231.8
[M]-	531.17455	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.18128

227.4

[M+Na]+

554.16322

233.4

[M-H]-

530.16672

235.5

[M+NH4]+

549.20782

231.4

[M+K]+

570.13716

229.0

[M+H-H2O]+

514.17126

216.1

[M+HCOO]-

576.17220

236.1

[M+CH3COO]-

590.18785

233.5

[M+Na-2H]-

552.14867

228.0

[M]+

531.17345

231.8

[M]-

531.17455

231.8

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

Bms-791826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe