CID 460237

161510-61-8

Structural Information

Molecular Formula
C46H56N6O6
SMILES
CC(C)[C@@H](C(=O)NCCC1C=NC2=CC=CC=C12)NC(=O)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=CC=C5
InChI
InChI=1S/C46H56N6O6/c1-30(2)39(43(54)47-25-24-35-28-48-37-23-15-14-22-36(35)37)51-45(56)41(49-27-33-18-10-6-11-19-33)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,35,38-42,49,53H,24-27,29H2,1-4H3,(H,47,54)(H,50,55)(H,51,56)(H,52,57)/t35?,38-,39-,40-,41+,42+/m0/s1
InChIKey
WZRRMEPKZQZVDL-JOXOUDDWSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-[2-(3H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.42615 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.43343 272.7
[M+Na]+ 811.41537 278.6
[M-H]- 787.41887 278.1
[M+NH4]+ 806.45997 278.0
[M+K]+ 827.38931 272.2
[M+H-H2O]+ 771.42341 262.3
[M+HCOO]- 833.42435 278.4
[M+CH3COO]- 847.44000 304.7
[M+Na-2H]- 809.40082 301.3
[M]+ 788.42560 321.8
[M]- 788.42670 321.8
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.