PubChemLite - 68672-66-2 (C32H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)\C(=O)O

InChI

InChI=1S/C32H33N3O5S/c1-30(2,3)39-28(38)31(4,5)40-35-26(27(36)37)25-21-41-29(33-25)34-32(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21H,1-5H3,(H,33,34)(H,36,37)/b35-26-

InChIKey

RACSQPAUTPPMLG-JYUHDHNASA-N

Compound name

(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic 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]+	572.22138	235.3
[M+Na]+	594.20332	235.2
[M-H]-	570.20682	245.5
[M+NH4]+	589.24792	237.7
[M+K]+	610.17726	232.2
[M+H-H2O]+	554.21136	225.1
[M+HCOO]-	616.21230	246.6
[M+CH3COO]-	630.22795	253.5
[M+Na-2H]-	592.18877	237.7
[M]+	571.21355	238.9
[M]-	571.21465	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.22138

235.3

[M+Na]+

594.20332

235.2

[M-H]-

570.20682

245.5

[M+NH4]+

589.24792

237.7

[M+K]+

610.17726

232.2

[M+H-H2O]+

554.21136

225.1

[M+HCOO]-

616.21230

246.6

[M+CH3COO]-

630.22795

253.5

[M+Na-2H]-

592.18877

237.7

[M]+

571.21355

238.9

[M]-

571.21465

238.9

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

68672-66-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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