CID 472705

150609-16-8

Structural Information

Molecular Formula
C42H56N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)[C@H](CC3=CC=C(C=C3)O)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C42H56N4O8/c1-28(2)37(39(50)43-35(26-30-14-10-7-11-15-30)40(51)46-20-22-53-23-21-46)45-38(49)32(24-31-16-18-33(47)19-17-31)27-36(48)34(25-29-12-8-6-9-13-29)44-41(52)54-42(3,4)5/h6-19,28,32,34-37,47-48H,20-27H2,1-5H3,(H,43,50)(H,44,52)(H,45,49)/t32-,34+,35+,36+,37+/m1/s1
InChIKey
ZYYPMURFMVWTIH-LEBFSMOPSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-[[(2S)-3-methyl-1-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.4098 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.41708 268.5
[M+Na]+ 767.39902 256.5
[M-H]- 743.40252 273.0
[M+NH4]+ 762.44362 257.1
[M+K]+ 783.37296 259.9
[M+H-H2O]+ 727.40706 256.5
[M+HCOO]- 789.40800 270.6
[M+CH3COO]- 803.42365 290.8
[M+Na-2H]- 765.38447 295.1
[M]+ 744.40925 265.2
[M]- 744.41035 265.2
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.