PubChemLite - Bms-433796 (C21H20F2N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C=NN(C1=O)C)NC(=O)[C@H](C3=CC(=CC(=C3)F)F)O

InChI

InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)/t11-,17-,18-/m0/s1

InChIKey

HXEHCCYOTHDPPI-NBHSMZAVSA-N

Compound name

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(5S)-3-methyl-4-oxo-5H-2,3-benzodiazepin-5-yl]propanamide

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]+	431.15254	195.4
[M+Na]+	453.13448	200.2
[M-H]-	429.13798	198.3
[M+NH4]+	448.17908	201.8
[M+K]+	469.10842	202.3
[M+H-H2O]+	413.14252	184.5
[M+HCOO]-	475.14346	208.9
[M+CH3COO]-	489.15911	232.8
[M+Na-2H]-	451.11993	194.2
[M]+	430.14471	190.6
[M]-	430.14581	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.15254

195.4

[M+Na]+

453.13448

200.2

[M-H]-

429.13798

198.3

[M+NH4]+

448.17908

201.8

[M+K]+

469.10842

202.3

[M+H-H2O]+

413.14252

184.5

[M+HCOO]-

475.14346

208.9

[M+CH3COO]-

489.15911

232.8

[M+Na-2H]-

451.11993

194.2

[M]+

430.14471

190.6

[M]-

430.14581

190.6

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

Bms-433796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe