PubChemLite - 103213-32-7 (C37H31NO4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

InChI

InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1

InChIKey

KLBPUVPNPAJWHZ-UMSFTDKQSA-N

Compound name

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic 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]+	586.20468	239.2
[M+Na]+	608.18662	239.9
[M-H]-	584.19012	249.9
[M+NH4]+	603.23122	243.4
[M+K]+	624.16056	233.7
[M+H-H2O]+	568.19466	228.8
[M+HCOO]-	630.19560	249.3
[M+CH3COO]-	644.21125	243.4
[M+Na-2H]-	606.17207	239.7
[M]+	585.19685	240.9
[M]-	585.19795	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.20468

239.2

[M+Na]+

608.18662

239.9

[M-H]-

584.19012

249.9

[M+NH4]+

603.23122

243.4

[M+K]+

624.16056

233.7

[M+H-H2O]+

568.19466

228.8

[M+HCOO]-

630.19560

249.3

[M+CH3COO]-

644.21125

243.4

[M+Na-2H]-

606.17207

239.7

[M]+

585.19685

240.9

[M]-

585.19795

240.9

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

103213-32-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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