PubChemLite - 209984-56-5 (C26H23F2N3O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)CC4=CC(=CC(=C4)F)F

InChI

InChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24-/m0/s1

InChIKey

QSHGISMANBKLQL-OWJWWREXSA-N

Compound name

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-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]+	464.17803	208.6
[M+Na]+	486.15997	214.3
[M-H]-	462.16347	214.5
[M+NH4]+	481.20457	216.7
[M+K]+	502.13391	214.2
[M+H-H2O]+	446.16801	198.5
[M+HCOO]-	508.16895	223.4
[M+CH3COO]-	522.18460	242.3
[M+Na-2H]-	484.14542	208.2
[M]+	463.17020	204.9
[M]-	463.17130	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.17803

208.6

[M+Na]+

486.15997

214.3

[M-H]-

462.16347

214.5

[M+NH4]+

481.20457

216.7

[M+K]+

502.13391

214.2

[M+H-H2O]+

446.16801

198.5

[M+HCOO]-

508.16895

223.4

[M+CH3COO]-

522.18460

242.3

[M+Na-2H]-

484.14542

208.2

[M]+

463.17020

204.9

[M]-

463.17130

204.9

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

209984-56-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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