PubChemLite - Rb106 (C22H24N2O4S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N([C@H]1C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O

InChI

InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1

InChIKey

ZWDQTNWLXALTOV-QYZOEREBSA-N

Compound name

(2S,5R)-5-phenyl-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic 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]+	413.15298	198.6
[M+Na]+	435.13492	200.6
[M-H]-	411.13842	204.8
[M+NH4]+	430.17952	207.9
[M+K]+	451.10886	196.3
[M+H-H2O]+	395.14296	189.9
[M+HCOO]-	457.14390	210.2
[M+CH3COO]-	471.15955	221.6
[M+Na-2H]-	433.12037	193.2
[M]+	412.14515	198.1
[M]-	412.14625	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15298

198.6

[M+Na]+

435.13492

200.6

[M-H]-

411.13842

204.8

[M+NH4]+

430.17952

207.9

[M+K]+

451.10886

196.3

[M+H-H2O]+

395.14296

189.9

[M+HCOO]-

457.14390

210.2

[M+CH3COO]-

471.15955

221.6

[M+Na-2H]-

433.12037

193.2

[M]+

412.14515

198.1

[M]-

412.14625

198.1

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

Rb106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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