PubChemLite - 86060-81-3 (C21H22N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22N2O5S/c1-13(24)22-12-29-11-19(20(25)26)23-21(27)28-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t19-/m0/s1

InChIKey

CSMYOORPUGPKAP-IBGZPJMESA-N

Compound name

(2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)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]+	415.13222	195.9
[M+Na]+	437.11416	198.9
[M-H]-	413.11766	198.7
[M+NH4]+	432.15876	208.6
[M+K]+	453.08810	195.5
[M+H-H2O]+	397.12220	189.1
[M+HCOO]-	459.12314	209.4
[M+CH3COO]-	473.13879	225.6
[M+Na-2H]-	435.09961	195.7
[M]+	414.12439	200.7
[M]-	414.12549	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13222

195.9

[M+Na]+

437.11416

198.9

[M-H]-

413.11766

198.7

[M+NH4]+

432.15876

208.6

[M+K]+

453.08810

195.5

[M+H-H2O]+

397.12220

189.1

[M+HCOO]-

459.12314

209.4

[M+CH3COO]-

473.13879

225.6

[M+Na-2H]-

435.09961

195.7

[M]+

414.12439

200.7

[M]-

414.12549

200.7

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

86060-81-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe