CID 15954071

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

Structural Information

Molecular Formula
C52H50N4O9
SMILES
C1=CC=C(C=C1)[C@H]([C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H]([C@@H](C2=CC=CC=C2)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68)O
InChI
InChI=1S/C52H50N4O9/c57-29-34(54-50(61)46(48(59)33-17-5-2-6-18-33)56-52(63)65-31-44-41-25-13-9-21-37(41)38-22-10-14-26-42(38)44)27-28-53-49(60)45(47(58)32-15-3-1-4-16-32)55-51(62)64-30-43-39-23-11-7-19-35(39)36-20-8-12-24-40(36)43/h1-26,34,43-48,57-59H,27-31H2,(H,53,60)(H,54,61)(H,55,62)(H,56,63)/t34-,45-,46-,47+,48+/m0/s1
InChIKey
HINMMSZJQXABQO-VMFGXCGRSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[[(2S)-4-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-phenylpropanoyl]amino]-1-hydroxybutan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.3578 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.36508 279.0
[M+Na]+ 897.34702 286.8
[M-H]- 873.35052 286.3
[M+NH4]+ 892.39162 285.4
[M+K]+ 913.32096 285.7
[M+H-H2O]+ 857.35506 257.2
[M+HCOO]- 919.35600 285.8
[M+CH3COO]- 933.37165 288.2
[M+Na-2H]- 895.33247 302.3
[M]+ 874.35725 325.8
[M]- 874.35835 325.8
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.