201531-76-2 (C23H26N2O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NCSC(C)(C)[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C23H26N2O5S/c1-14(26)24-13-31-23(2,3)20(21(27)28)25-22(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-13H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t20-/m1/s1

InChIKey

HJXCJYNKTHOYRD-HXUWFJFHSA-N

Compound name

(2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic 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]+	443.163526	205.3
[M+Na]+	465.145468	207.5
[M-H]-	441.148974	207.9
[M+NH4]+	460.190073	216.9
[M+K]+	481.119408	204.6
[M+H-H2O]+	425.153510	198.9
[M+HCOO]-	487.154451	216.6
[M+CH3COO]-	501.170101	231.8
[M+Na-2H]-	463.130916	205.5
[M]+	442.15570142	210.3
[M]-	442.15679858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.163526

205.3

[M+Na]+

465.145468

207.5

[M-H]-

441.148974

207.9

[M+NH4]+

460.190073

216.9

[M+K]+

481.119408

204.6

[M+H-H2O]+

425.153510

198.9

[M+HCOO]-

487.154451

216.6

[M+CH3COO]-

501.170101

231.8

[M+Na-2H]-

463.130916

205.5

[M]+

442.15570142

210.3

[M]-

442.15679858

210.3

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

201531-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe