CID 515806

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-4-[[(2s)-2-[[(5-tert-butylisoxazol-3-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C40H52N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NOC(=C4)C(C)(C)C
InChI
InChI=1S/C40H52N6O6/c1-27(2)36(44-38(49)46(6)25-32-23-35(52-45-32)40(3,4)5)37(48)42-31(20-28-14-9-7-10-15-28)22-34(47)33(21-29-16-11-8-12-17-29)43-39(50)51-26-30-18-13-19-41-24-30/h7-19,23-24,27,31,33-34,36,47H,20-22,25-26H2,1-6H3,(H,42,48)(H,43,50)(H,44,49)/t31-,33-,34-,36-/m0/s1
InChIKey
ZBIGLULUSFJOQX-OMPCMIHXSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(5-tert-butyl-1,2-oxazol-3-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.39484 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.40212 267.5
[M+Na]+ 735.38406 259.1
[M-H]- 711.38756 276.0
[M+NH4]+ 730.42866 259.6
[M+K]+ 751.35800 261.3
[M+H-H2O]+ 695.39210 254.8
[M+HCOO]- 757.39304 278.2
[M+CH3COO]- 771.40869 289.9
[M+Na-2H]- 733.36951 262.0
[M]+ 712.39429 270.0
[M]- 712.39539 270.0
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.