Bhv-2100 (C18H19N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(O1)C=CC(=C2)OCC3=CN=C(S3)C)C(=O)N[C@@H](CO)C(=O)N

InChI

InChI=1S/C18H19N3O5S/c1-9-16(18(24)21-14(7-22)17(19)23)13-5-11(3-4-15(13)26-9)25-8-12-6-20-10(2)27-12/h3-6,14,22H,7-8H2,1-2H3,(H2,19,23)(H,21,24)/t14-/m0/s1

InChIKey

DWSIRZILHAGBKQ-AWEZNQCLSA-N

Compound name

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-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]+	390.111826	190.8
[M+Na]+	412.093768	198.1
[M-H]-	388.097274	197.6
[M+NH4]+	407.138373	203.4
[M+K]+	428.067708	195.9
[M+H-H2O]+	372.101810	184.4
[M+HCOO]-	434.102751	207.6
[M+CH3COO]-	448.118401	220.8
[M+Na-2H]-	410.079216	188.6
[M]+	389.10400142	198.0
[M]-	389.10509858	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.111826

190.8

[M+Na]+

412.093768

198.1

[M-H]-

388.097274

197.6

[M+NH4]+

407.138373

203.4

[M+K]+

428.067708

195.9

[M+H-H2O]+

372.101810

184.4

[M+HCOO]-

434.102751

207.6

[M+CH3COO]-

448.118401

220.8

[M+Na-2H]-

410.079216

188.6

[M]+

389.10400142

198.0

[M]-

389.10509858

198.0

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

Bhv-2100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe