PubChemLite - Chembl58090 (C21H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H](CS)N)C2=CC=CC=C2

InChI

InChI=1S/C21H31N3O4S/c1-14(2)12-17(19(26)27)23-20(28)21(15-6-4-3-5-7-15)8-10-24(11-9-21)18(25)16(22)13-29/h3-7,14,16-17,29H,8-13,22H2,1-2H3,(H,23,28)(H,26,27)/t16-,17-/m0/s1

InChIKey

FLFNSORDYCBQRT-IRXDYDNUSA-N

Compound name

(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid

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]+	422.21080	199.8
[M+Na]+	444.19274	198.4
[M-H]-	420.19624	200.7
[M+NH4]+	439.23734	208.1
[M+K]+	460.16668	196.2
[M+H-H2O]+	404.20078	192.1
[M+HCOO]-	466.20172	206.1
[M+CH3COO]-	480.21737	228.2
[M+Na-2H]-	442.17819	194.1
[M]+	421.20297	196.4
[M]-	421.20407	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.21080

199.8

[M+Na]+

444.19274

198.4

[M-H]-

420.19624

200.7

[M+NH4]+

439.23734

208.1

[M+K]+

460.16668

196.2

[M+H-H2O]+

404.20078

192.1

[M+HCOO]-

466.20172

206.1

[M+CH3COO]-

480.21737

228.2

[M+Na-2H]-

442.17819

194.1

[M]+

421.20297

196.4

[M]-

421.20407

196.4

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

Chembl58090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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