CID 474429

Fmoc-phe(f,f)m,m-pro-otbu

Structural Information

Molecular Formula
C33H34F2N2O5
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC(=CC(=C2)F)F)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C33H34F2N2O5/c1-33(2,3)42-31(39)29-13-8-14-37(29)30(38)28(17-20-15-21(34)18-22(35)16-20)36-32(40)41-19-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-12,15-16,18,27-29H,8,13-14,17,19H2,1-3H3,(H,36,40)/t28-,29-/m0/s1
InChIKey
AJGKZNQRGHRLKN-VMPREFPWSA-N
Compound name
tert-butyl (2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.2436 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.25088 240.4
[M+Na]+ 599.23282 242.3
[M-H]- 575.23632 247.3
[M+NH4]+ 594.27742 247.0
[M+K]+ 615.20676 238.1
[M+H-H2O]+ 559.24086 230.0
[M+HCOO]- 621.24180 250.7
[M+CH3COO]- 635.25745 257.1
[M+Na-2H]- 597.21827 233.1
[M]+ 576.24305 241.0
[M]- 576.24415 241.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.