PubChemLite - Chembl56218 (C24H36N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H36N4O5S/c1-15(2)13-19(20(29)26-16(3)22(31)32)27-23(33)24(17-7-5-4-6-8-17)9-11-28(12-10-24)21(30)18(25)14-34/h4-8,15-16,18-19,34H,9-14,25H2,1-3H3,(H,26,29)(H,27,33)(H,31,32)/t16-,18-,19-/m0/s1

InChIKey

ZORLZQLLRSELQH-WDSOQIARSA-N

Compound name

(2S)-2-[[(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoic 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]+	493.24791	215.3
[M+Na]+	515.22985	211.2
[M-H]-	491.23335	215.5
[M+NH4]+	510.27445	220.0
[M+K]+	531.20379	210.5
[M+H-H2O]+	475.23789	207.6
[M+HCOO]-	537.23883	220.1
[M+CH3COO]-	551.25448	245.2
[M+Na-2H]-	513.21530	208.0
[M]+	492.24008	211.8
[M]-	492.24118	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.24791

215.3

[M+Na]+

515.22985

211.2

[M-H]-

491.23335

215.5

[M+NH4]+

510.27445

220.0

[M+K]+

531.20379

210.5

[M+H-H2O]+

475.23789

207.6

[M+HCOO]-

537.23883

220.1

[M+CH3COO]-

551.25448

245.2

[M+Na-2H]-

513.21530

208.0

[M]+

492.24008

211.8

[M]-

492.24118

211.8

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

Chembl56218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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