CID 100111

Fmoc-s-tert-butyl-cys

Structural Information

Molecular Formula
C22H25NO4S
SMILES
CC(C)(C)SCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C22H25NO4S/c1-22(2,3)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)
InChIKey
IXAYZHCPEYTWHW-UHFFFAOYSA-N
Compound name
3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

399.15042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15770 197.3
[M+Na]+ 422.13964 201.6
[M-H]- 398.14314 200.5
[M+NH4]+ 417.18424 211.6
[M+K]+ 438.11358 197.8
[M+H-H2O]+ 382.14768 191.4
[M+HCOO]- 444.14862 208.8
[M+CH3COO]- 458.16427 221.2
[M+Na-2H]- 420.12509 197.5
[M]+ 399.14987 202.7
[M]- 399.15097 202.7
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