CID 10843213

(1-{3-[2-(9h-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-propanoylamino]-1-hydroxymethyl-propylcarbamoyl}-2-phenyl-ethyl)-carbamic acid 9h-fluoren-9-ylmethyl ester

Structural Information

Molecular Formula
C52H50N4O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68
InChI
InChI=1S/C52H50N4O7/c57-31-36(54-50(59)48(30-35-17-5-2-6-18-35)56-52(61)63-33-46-43-25-13-9-21-39(43)40-22-10-14-26-44(40)46)27-28-53-49(58)47(29-34-15-3-1-4-16-34)55-51(60)62-32-45-41-23-11-7-19-37(41)38-20-8-12-24-42(38)45/h1-26,36,45-48,57H,27-33H2,(H,53,58)(H,54,59)(H,55,60)(H,56,61)/t36-,47-,48-/m0/s1
InChIKey
DGGCUQJTFWXCQD-QKLPKFMRSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

842.3679 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.37518 269.1
[M+Na]+ 865.35712 259.3
[M-H]- 841.36062 279.3
[M+NH4]+ 860.40172 263.4
[M+K]+ 881.33106 259.5
[M+H-H2O]+ 825.36516 257.7
[M+HCOO]- 887.36610 278.6
[M+CH3COO]- 901.38175 286.9
[M+Na-2H]- 863.34257 299.4
[M]+ 842.36735 322.7
[M]- 842.36845 322.7
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

No patent data available for this compound.