CID 462231

Chembl25668

Structural Information

Molecular Formula
C45H57N5O9
SMILES
CC(C)[C@@H](C(=O)NCC1=C(C=C(C=C1)OC)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/C45H57N5O9/c1-28(2)38(42(53)47-26-33-19-22-35(58-6)24-37(33)51)49-44(55)40(46-25-31-17-20-34(57-5)21-18-31)41(52)36(23-30-13-9-7-10-14-30)48-43(54)39(29(3)4)50-45(56)59-27-32-15-11-8-12-16-32/h7-22,24,28-29,36,38-41,46,51-52H,23,25-27H2,1-6H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t36-,38-,39-,40+,41+/m0/s1
InChIKey
YKEWYXMBUFBPOD-KMHPXQNHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-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

3
References

0
Patents

811.41565 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.42293 282.8
[M+Na]+ 834.40487 287.5
[M-H]- 810.40837 288.9
[M+NH4]+ 829.44947 287.6
[M+K]+ 850.37881 277.9
[M+H-H2O]+ 794.41291 259.5
[M+HCOO]- 856.41385 288.0
[M+CH3COO]- 870.42950 309.9
[M+Na-2H]- 832.39032 317.5
[M]+ 811.41510 328.5
[M]- 811.41620 328.5
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.