PubChemLite - 109425-51-6 (C40H33N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57

InChI

InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1

InChIKey

XXMYDXUIZKNHDT-QNGWXLTQSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)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]+	620.25441	241.9
[M+Na]+	642.23635	241.7
[M-H]-	618.23985	254.3
[M+NH4]+	637.28095	242.5
[M+K]+	658.21029	235.5
[M+H-H2O]+	602.24439	229.3
[M+HCOO]-	664.24533	254.1
[M+CH3COO]-	678.26098	245.3
[M+Na-2H]-	640.22180	240.3
[M]+	619.24658	241.3
[M]-	619.24768	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.25441

241.9

[M+Na]+

642.23635

241.7

[M-H]-

618.23985

254.3

[M+NH4]+

637.28095

242.5

[M+K]+

658.21029

235.5

[M+H-H2O]+

602.24439

229.3

[M+HCOO]-

664.24533

254.1

[M+CH3COO]-

678.26098

245.3

[M+Na-2H]-

640.22180

240.3

[M]+

619.24658

241.3

[M]-

619.24768

241.3

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

109425-51-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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