PubChemLite - Mag-283 (C20H31N3O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC)SC[C@H](CC(=O)N)S

InChI

InChI=1S/C20H31N3O3S2/c1-13(2)9-17(28-12-15(27)11-18(21)24)20(26)23-16(19(25)22-3)10-14-7-5-4-6-8-14/h4-8,13,15-17,27H,9-12H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t15-,16-,17+/m0/s1

InChIKey

QVCCYQPQCLWXGG-YESZJQIVSA-N

Compound name

(2R)-2-[(2S)-4-amino-4-oxo-2-sulfanylbutyl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

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]+	426.18798	202.6
[M+Na]+	448.16992	200.3
[M-H]-	424.17342	202.3
[M+NH4]+	443.21452	210.5
[M+K]+	464.14386	196.4
[M+H-H2O]+	408.17796	193.5
[M+HCOO]-	470.17890	208.0
[M+CH3COO]-	484.19455	234.5
[M+Na-2H]-	446.15537	195.2
[M]+	425.18015	203.4
[M]-	425.18125	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.18798

202.6

[M+Na]+

448.16992

200.3

[M-H]-

424.17342

202.3

[M+NH4]+

443.21452

210.5

[M+K]+

464.14386

196.4

[M+H-H2O]+

408.17796

193.5

[M+HCOO]-

470.17890

208.0

[M+CH3COO]-

484.19455

234.5

[M+Na-2H]-

446.15537

195.2

[M]+

425.18015

203.4

[M]-

425.18125

203.4

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

Mag-283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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