CID 460215

161510-47-0

Structural Information

Molecular Formula
C49H54N6O6
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5)O)NCC6=CC=CC=C6
InChI
InChI=1S/C49H54N6O6/c1-33(2)43(47(58)52-30-36-21-11-5-12-22-36)55-48(59)44(51-29-35-19-9-4-10-20-35)45(56)41(27-34-17-7-3-8-18-34)53-46(57)42(28-38-31-50-40-26-16-15-25-39(38)40)54-49(60)61-32-37-23-13-6-14-24-37/h3-26,31,33,41-45,50-51,56H,27-30,32H2,1-2H3,(H,52,58)(H,53,57)(H,54,60)(H,55,59)/t41-,42-,43-,44+,45+/m0/s1
InChIKey
VKHXZIVZQNBARO-LMXAYPQSSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.41046 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.41774 271.3
[M+Na]+ 845.39968 278.9
[M-H]- 821.40318 277.3
[M+NH4]+ 840.44428 277.3
[M+K]+ 861.37362 272.5
[M+H-H2O]+ 805.40772 246.8
[M+HCOO]- 867.40866 277.7
[M+CH3COO]- 881.42431 305.0
[M+Na-2H]- 843.38513 299.2
[M]+ 822.40991 322.7
[M]- 822.41101 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.