CID 462237

169438-14-6

Structural Information

Molecular Formula
C43H60N6O8
SMILES
CC(C)[C@@H](C(=O)NCCN1CCOCC1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C43H60N6O8/c1-29(2)36(40(51)44-20-21-49-22-24-56-25-23-49)47-42(53)38(45-27-32-16-18-34(55-5)19-17-32)39(50)35(26-31-12-8-6-9-13-31)46-41(52)37(30(3)4)48-43(54)57-28-33-14-10-7-11-15-33/h6-19,29-30,35-39,45,50H,20-28H2,1-5H3,(H,44,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38+,39+/m0/s1
InChIKey
BCVMPXOLPWRIDM-NREVGYPESA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-(2-morpholin-4-ylethylamino)-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

788.44727 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.45455 283.0
[M+Na]+ 811.43649 284.7
[M-H]- 787.43999 285.6
[M+NH4]+ 806.48109 286.0
[M+K]+ 827.41043 277.2
[M+H-H2O]+ 771.44453 260.5
[M+HCOO]- 833.44547 286.4
[M+CH3COO]- 847.46112 306.3
[M+Na-2H]- 809.42194 315.1
[M]+ 788.44672 324.0
[M]- 788.44782 324.0
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.