CID 5480679

Boc-phe-psi(ch(oh)ch2)-phe-val-phe-morpholine

Structural Information

Molecular Formula
C42H56N4O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C42H56N4O7/c1-29(2)37(39(49)43-35(27-32-19-13-8-14-20-32)40(50)46-21-23-52-24-22-46)45-38(48)33(25-30-15-9-6-10-16-30)28-36(47)34(26-31-17-11-7-12-18-31)44-41(51)53-42(3,4)5/h6-20,29,33-37,47H,21-28H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)/t33-,34+,35+,36+,37+/m1/s1
InChIKey
NAJDZKGRZBLNON-RKGCBODKSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-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

4
References

247
Patents

728.4149 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.42218 265.1
[M+Na]+ 751.40412 266.6
[M+NH4]+ 746.44872 263.5
[M+K]+ 767.37806 266.5
[M-H]- 727.40762 268.8
[M+Na-2H]- 749.38957 267.5
[M]+ 728.41435 265.3
[M]- 728.41545 265.3
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

patents stripe