CID 480843

(1-{4-[2-(9h-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-propanoylamino]-1-hydroxymethyl-butylcarbamoyl}-2-phenyl-ethyl)-carbamic acid 9h-fluoren-9-ylmethyl ester

Structural Information

Molecular Formula
C53H52N4O7
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)NCCC[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/C53H52N4O7/c58-32-37(55-51(60)49(31-36-18-5-2-6-19-36)57-53(62)64-34-47-44-27-13-9-23-40(44)41-24-10-14-28-45(41)47)20-15-29-54-50(59)48(30-35-16-3-1-4-17-35)56-52(61)63-33-46-42-25-11-7-21-38(42)39-22-8-12-26-43(39)46/h1-14,16-19,21-28,37,46-49,58H,15,20,29-34H2,(H,54,59)(H,55,60)(H,56,61)(H,57,62)/t37-,48+,49-/m0/s1
InChIKey
ODSJSYLXPNAFLS-ICYDLQPUSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.3836 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.39088 272.5
[M+Na]+ 879.37282 289.0
[M-H]- 855.37632 286.4
[M+NH4]+ 874.41742 286.5
[M+K]+ 895.34676 262.3
[M+H-H2O]+ 839.38086 261.0
[M+HCOO]- 901.38180 286.9
[M+CH3COO]- 915.39745 289.3
[M+Na-2H]- 877.35827 302.0
[M]+ 856.38305 325.2
[M]- 856.38415 325.2
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.