CID 135511026

(4-oxo-3h-quinazolin-2-yl)methyl n-[(1s)-1-[[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H52N6O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=NC4=CC=CC=C4C(=O)N3
InChI
InChI=1S/C40H52N6O8/c1-25(2)35(46-38(51)53-24-34-42-29-19-13-12-18-28(29)36(49)45-34)37(50)43-30(20-26-14-8-6-9-15-26)32(47)22-41-23-33(48)31(21-27-16-10-7-11-17-27)44-39(52)54-40(3,4)5/h6-19,25,30-33,35,41,47-48H,20-24H2,1-5H3,(H,43,50)(H,44,52)(H,46,51)(H,42,45,49)/t30-,31-,32+,33+,35-/m0/s1
InChIKey
ZGLMTUNBLFSQNU-VEQOGFTMSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methoxycarbonylamino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.38464 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.39192 256.3
[M+Na]+ 767.37386 260.7
[M-H]- 743.37736 257.0
[M+NH4]+ 762.41846 259.3
[M+K]+ 783.34780 249.6
[M+H-H2O]+ 727.38190 233.3
[M+HCOO]- 789.38284 260.4
[M+CH3COO]- 803.39849 291.8
[M+Na-2H]- 765.35931 282.2
[M]+ 744.38409 294.3
[M]- 744.38519 294.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.