PubChemLite - Fti-277 (C22H29N3O3S2)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2

InChI

InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)/t16-,20+/m1/s1

InChIKey

GKFPROVOIQKYTO-UZLBHIALSA-N

Compound name

methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

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]+	448.17232	204.6
[M+Na]+	470.15426	205.3
[M-H]-	446.15776	208.2
[M+NH4]+	465.19886	212.3
[M+K]+	486.12820	199.3
[M+H-H2O]+	430.16230	194.9
[M+HCOO]-	492.16324	214.1
[M+CH3COO]-	506.17889	236.7
[M+Na-2H]-	468.13971	201.1
[M]+	447.16449	207.0
[M]-	447.16559	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.17232

204.6

[M+Na]+

470.15426

205.3

[M-H]-

446.15776

208.2

[M+NH4]+

465.19886

212.3

[M+K]+

486.12820

199.3

[M+H-H2O]+

430.16230

194.9

[M+HCOO]-

492.16324

214.1

[M+CH3COO]-

506.17889

236.7

[M+Na-2H]-

468.13971

201.1

[M]+

447.16449

207.0

[M]-

447.16559

207.0

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

Fti-277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe