PubChemLite - Chembl167300 (C24H35N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C(C)C(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O

InChI

InChI=1S/C24H35N3O6S/c1-14(15(2)23(32)33)20(29)25-17(11-16-9-7-6-8-10-16)19(28)22(31)27-13-34-12-18(27)21(30)26-24(3,4)5/h6-10,14-15,17-19,28H,11-13H2,1-5H3,(H,25,29)(H,26,30)(H,32,33)/t14?,15?,17-,18-,19-/m0/s1

InChIKey

YVBAGAQQCHDSJU-SJADQPGOSA-N

Compound name

4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic 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]+	494.23195	216.5
[M+Na]+	516.21389	212.9
[M-H]-	492.21739	217.1
[M+NH4]+	511.25849	221.2
[M+K]+	532.18783	212.5
[M+H-H2O]+	476.22193	209.4
[M+HCOO]-	538.22287	220.6
[M+CH3COO]-	552.23852	239.6
[M+Na-2H]-	514.19934	207.8
[M]+	493.22412	215.5
[M]-	493.22522	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23195

216.5

[M+Na]+

516.21389

212.9

[M-H]-

492.21739

217.1

[M+NH4]+

511.25849

221.2

[M+K]+

532.18783

212.5

[M+H-H2O]+

476.22193

209.4

[M+HCOO]-

538.22287

220.6

[M+CH3COO]-

552.23852

239.6

[M+Na-2H]-

514.19934

207.8

[M]+

493.22412

215.5

[M]-

493.22522

215.6

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

Chembl167300

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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