CID 480845

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

Structural Information

Molecular Formula
C52H52N6O7
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)N)C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC5=CC=C(C=C5)N)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68
InChI
InChI=1S/C52H52N6O7/c53-34-21-17-32(18-22-34)27-47(57-51(62)64-30-45-41-13-5-1-9-37(41)38-10-2-6-14-42(38)45)49(60)55-26-25-36(29-59)56-50(61)48(28-33-19-23-35(54)24-20-33)58-52(63)65-31-46-43-15-7-3-11-39(43)40-12-4-8-16-44(40)46/h1-24,36,45-48,59H,25-31,53-54H2,(H,55,60)(H,56,61)(H,57,62)(H,58,63)/t36-,47-,48-/m0/s1
InChIKey
QZDNHPVGJSHLDS-QKLPKFMRSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-3-(4-aminophenyl)-1-[[(2S)-4-[[(2S)-3-(4-aminophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

872.3898 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.39708 283.8
[M+Na]+ 895.37902 292.3
[M-H]- 871.38252 289.9
[M+NH4]+ 890.42362 290.4
[M+K]+ 911.35296 293.1
[M+H-H2O]+ 855.38706 262.9
[M+HCOO]- 917.38800 290.6
[M+CH3COO]- 931.40365 292.9
[M+Na-2H]- 893.36447 310.2
[M]+ 872.38925 331.6
[M]- 872.39035 331.6
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.