PubChemLite - Bms-269223 (C23H28N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(O1)C=CC(=C2)NC(=N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)NC#N

InChI

InChI=1S/C23H28N6O3/c1-16-12-17-13-18(7-8-20(17)32-16)26-23(25-15-24)27-19-6-2-3-11-29(22(19)31)14-21(30)28-9-4-5-10-28/h7-8,12-13,19H,2-6,9-11,14H2,1H3,(H2,25,26,27)/t19-/m0/s1

InChIKey

BQUXAJWDRCSKFN-IBGZPJMESA-N

Compound name

1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

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]+	437.22958	214.8
[M+Na]+	459.21152	219.9
[M+NH4]+	454.25612	215.5
[M+K]+	475.18546	215.6
[M-H]-	435.21502	212.0
[M+Na-2H]-	457.19697	213.7
[M]+	436.22175	213.5
[M]-	436.22285	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.22958

214.8

[M+Na]+

459.21152

219.9

[M+NH4]+

454.25612

215.5

[M+K]+

475.18546

215.6

[M-H]-

435.21502

212.0

[M+Na-2H]-

457.19697

213.7

[M]+

436.22175

213.5

[M]-

436.22285

213.5

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

Bms-269223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe