PubChemLite - Bms-344577 (C31H37N7O5)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(O1)C=CC(=C2)NC(=N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)NC(=O)C5=CN=C(C=C5)C(=O)N(C)C

InChI

InChI=1S/C31H37N7O5/c1-20-16-22-17-23(10-12-26(22)43-20)33-31(35-28(40)21-9-11-24(32-18-21)29(41)36(2)3)34-25-8-4-5-15-38(30(25)42)19-27(39)37-13-6-7-14-37/h9-12,16-18,25H,4-8,13-15,19H2,1-3H3,(H2,33,34,35,40)/t25-/m0/s1

InChIKey

YLSKCQOVDOZHTQ-VWLOTQADSA-N

Compound name

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide

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]+	588.29292	242.2
[M+Na]+	610.27486	241.4
[M-H]-	586.27836	256.0
[M+NH4]+	605.31946	243.4
[M+K]+	626.24880	245.1
[M+H-H2O]+	570.28290	229.6
[M+HCOO]-	632.28384	257.6
[M+CH3COO]-	646.29949	266.5
[M+Na-2H]-	608.26031	236.3
[M]+	587.28509	239.2
[M]-	587.28619	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.29292

242.2

[M+Na]+

610.27486

241.4

[M-H]-

586.27836

256.0

[M+NH4]+

605.31946

243.4

[M+K]+

626.24880

245.1

[M+H-H2O]+

570.28290

229.6

[M+HCOO]-

632.28384

257.6

[M+CH3COO]-

646.29949

266.5

[M+Na-2H]-

608.26031

236.3

[M]+

587.28509

239.2

[M]-

587.28619

239.2

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

Bms-344577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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