CID 471939

Chembl569236

Structural Information

Molecular Formula
C42H52N6O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CN=CC=C3)O)O)NC(=O)OCC4=CN=CC=C4
InChI
InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-17-11-19-43-23-31)39(51)45-33(21-29-13-7-5-8-14-29)37(49)38(50)34(22-30-15-9-6-10-16-30)46-40(52)36(28(3)4)48-42(54)56-26-32-18-12-20-44-24-32/h5-20,23-24,27-28,33-38,49-50H,21-22,25-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35-,36-,37+,38+/m0/s1
InChIKey
ACUNRNHXDMKZIB-AEKIIXOMSA-N
Compound name
pyridin-3-ylmethyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

768.38464 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39192 264.8
[M+Na]+ 791.37386 268.7
[M-H]- 767.37736 267.9
[M+NH4]+ 786.41846 268.4
[M+K]+ 807.34780 256.9
[M+H-H2O]+ 751.38190 240.0
[M+HCOO]- 813.38284 269.2
[M+CH3COO]- 827.39849 295.4
[M+Na-2H]- 789.35931 292.5
[M]+ 768.38409 309.6
[M]- 768.38519 309.6
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.