PubChemLite - L-serine derivative 32 (C29H32N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C29H32N2O6S/c1-19(2)17-31(38(35,36)21-14-12-20(3)13-15-21)27(28(32)33)16-30-29(34)37-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,19,26-27H,16-18H2,1-3H3,(H,30,34)(H,32,33)/t27-/m0/s1

InChIKey

GCSUWMMLPSHAJG-MHZLTWQESA-N

Compound name

(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]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]+	537.20538	227.5
[M+Na]+	559.18732	228.7
[M-H]-	535.19082	234.3
[M+NH4]+	554.23192	235.2
[M+K]+	575.16126	226.6
[M+H-H2O]+	519.19536	219.6
[M+HCOO]-	581.19630	238.8
[M+CH3COO]-	595.21195	251.8
[M+Na-2H]-	557.17277	226.7
[M]+	536.19755	234.3
[M]-	536.19865	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.20538

227.5

[M+Na]+

559.18732

228.7

[M-H]-

535.19082

234.3

[M+NH4]+

554.23192

235.2

[M+K]+

575.16126

226.6

[M+H-H2O]+

519.19536

219.6

[M+HCOO]-

581.19630

238.8

[M+CH3COO]-

595.21195

251.8

[M+Na-2H]-

557.17277

226.7

[M]+

536.19755

234.3

[M]-

536.19865

234.3

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

L-serine derivative 32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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