CID 16213190

73724-43-3

Structural Information

Molecular Formula
C22H25NO4S2
SMILES
CC(C)(C)SSC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C22H25NO4S2/c1-22(2,3)29-28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKey
ZDUMTHLUTJOUML-IBGZPJMESA-N
Compound name
(2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

404
Patents

431.1225 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12978 202.0
[M+Na]+ 454.11172 206.1
[M-H]- 430.11522 204.3
[M+NH4]+ 449.15632 215.1
[M+K]+ 470.08566 201.2
[M+H-H2O]+ 414.11976 196.6
[M+HCOO]- 476.12070 208.1
[M+CH3COO]- 490.13635 225.0
[M+Na-2H]- 452.09717 202.2
[M]+ 431.12195 208.5
[M]- 431.12305 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe