CID 462229

Sdz 282916

Structural Information

Molecular Formula
C45H57N5O8
SMILES
CC(C)[C@@H](C(=O)NCCC1=CC=C(C=C1)O)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/C45H57N5O8/c1-29(2)38(42(53)46-25-24-31-16-20-35(51)21-17-31)49-44(55)40(47-27-33-18-22-36(57-5)23-19-33)41(52)37(26-32-12-8-6-9-13-32)48-43(54)39(30(3)4)50-45(56)58-28-34-14-10-7-11-15-34/h6-23,29-30,37-41,47,51-52H,24-28H2,1-5H3,(H,46,53)(H,48,54)(H,49,55)(H,50,56)/t37-,38-,39-,40+,41+/m0/s1
InChIKey
TXRFRGPNUHBBQX-ILMLRKPHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-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

795.4207 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.42798 279.4
[M+Na]+ 818.40992 284.4
[M-H]- 794.41342 285.4
[M+NH4]+ 813.45452 284.3
[M+K]+ 834.38386 275.1
[M+H-H2O]+ 778.41796 255.9
[M+HCOO]- 840.41890 284.8
[M+CH3COO]- 854.43455 306.4
[M+Na-2H]- 816.39537 314.0
[M]+ 795.42015 326.1
[M]- 795.42125 326.1
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.