PubChemLite - 209984-68-9 (C23H27N3O4)

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)[C@H](C(C)C)O

InChI

InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)/t14-,19-,20-/m0/s1

InChIKey

JURYTIUJMYPBNN-GKCIPKSASA-N

Compound name

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide

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]+	410.20744	195.5
[M+Na]+	432.18938	198.2
[M-H]-	408.19288	199.2
[M+NH4]+	427.23398	205.0
[M+K]+	448.16332	201.2
[M+H-H2O]+	392.19742	188.5
[M+HCOO]-	454.19836	209.0
[M+CH3COO]-	468.21401	232.2
[M+Na-2H]-	430.17483	194.5
[M]+	409.19961	193.0
[M]-	409.20071	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.20744

195.5

[M+Na]+

432.18938

198.2

[M-H]-

408.19288

199.2

[M+NH4]+

427.23398

205.0

[M+K]+

448.16332

201.2

[M+H-H2O]+

392.19742

188.5

[M+HCOO]-

454.19836

209.0

[M+CH3COO]-

468.21401

232.2

[M+Na-2H]-

430.17483

194.5

[M]+

409.19961

193.0

[M]-

409.20071

193.0

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

209984-68-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe