CID 460217

161510-48-1

Structural Information

Molecular Formula
C42H50N6O7
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](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4
InChI
InChI=1S/C42H50N6O7/c1-28(2)36(40(52)45-26-31-19-11-5-12-20-31)48-41(53)37(44-25-30-17-9-4-10-18-30)38(50)33(23-29-15-7-3-8-16-29)46-39(51)34(24-35(43)49)47-42(54)55-27-32-21-13-6-14-22-32/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,52)(H,46,51)(H,47,54)(H,48,53)/t33-,34-,36-,37+,38+/m0/s1
InChIKey
KBJQJFKYZIHRHM-IPCDWFNJSA-N
Compound name
benzyl N-[(2S)-4-amino-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]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

750.3741 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.38138 270.1
[M+Na]+ 773.36332 274.4
[M-H]- 749.36682 275.4
[M+NH4]+ 768.40792 274.9
[M+K]+ 789.33726 267.4
[M+H-H2O]+ 733.37136 246.2
[M+HCOO]- 795.37230 275.5
[M+CH3COO]- 809.38795 299.9
[M+Na-2H]- 771.34877 305.1
[M]+ 750.37355 318.1
[M]- 750.37465 318.1
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.