PubChemLite - Chembl60804 (C22H33N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H33N3O4S/c1-15(2)13-18(20(27)29-3)24-21(28)22(16-7-5-4-6-8-16)9-11-25(12-10-22)19(26)17(23)14-30/h4-8,15,17-18,30H,9-14,23H2,1-3H3,(H,24,28)/t17-,18-/m0/s1

InChIKey

QMCCVNYWKLFKCQ-ROUUACIJSA-N

Compound name

methyl (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoate

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]+	436.22646	204.4
[M+Na]+	458.20840	203.1
[M-H]-	434.21190	206.6
[M+NH4]+	453.25300	212.9
[M+K]+	474.18234	201.5
[M+H-H2O]+	418.21644	196.3
[M+HCOO]-	480.21738	211.9
[M+CH3COO]-	494.23303	232.6
[M+Na-2H]-	456.19385	198.7
[M]+	435.21863	203.1
[M]-	435.21973	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.22646

204.4

[M+Na]+

458.20840

203.1

[M-H]-

434.21190

206.6

[M+NH4]+

453.25300

212.9

[M+K]+

474.18234

201.5

[M+H-H2O]+

418.21644

196.3

[M+HCOO]-

480.21738

211.9

[M+CH3COO]-

494.23303

232.6

[M+Na-2H]-

456.19385

198.7

[M]+

435.21863

203.1

[M]-

435.21973

203.1

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

Chembl60804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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