PubChemLite - Schembl6577758 (C25H31N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=CC(=C3)O)O)O

InChI

InChI=1S/C25H31N3O6S/c1-25(2,3)27-23(33)20-13-35-14-28(20)24(34)21(31)19(9-15-7-5-4-6-8-15)26-22(32)16-10-17(29)12-18(30)11-16/h4-8,10-12,19-21,29-31H,9,13-14H2,1-3H3,(H,26,32)(H,27,33)/t19-,20-,21-/m0/s1

InChIKey

JALCHBABMDBAFW-ACRUOGEOSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

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]+	502.20064	216.1
[M+Na]+	524.18258	214.9
[M-H]-	500.18608	219.5
[M+NH4]+	519.22718	220.1
[M+K]+	540.15652	212.2
[M+H-H2O]+	484.19062	208.3
[M+HCOO]-	546.19156	222.5
[M+CH3COO]-	560.20721	237.6
[M+Na-2H]-	522.16803	210.8
[M]+	501.19281	214.5
[M]-	501.19391	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.20064

216.1

[M+Na]+

524.18258

214.9

[M-H]-

500.18608

219.5

[M+NH4]+

519.22718

220.1

[M+K]+

540.15652

212.2

[M+H-H2O]+

484.19062

208.3

[M+HCOO]-

546.19156

222.5

[M+CH3COO]-

560.20721

237.6

[M+Na-2H]-

522.16803

210.8

[M]+

501.19281

214.5

[M]-

501.19391

214.5

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

Schembl6577758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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