CID 445309

Inhibitor msa367

Structural Information

Molecular Formula
C42H52N6O8
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NCC2=CC=CC=N2)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey
SVFLQOLSPWURCD-CXPJILFNSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

768.38464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39192 265.2
[M+Na]+ 791.37386 269.0
[M-H]- 767.37736 268.2
[M+NH4]+ 786.41846 268.7
[M+K]+ 807.34780 257.3
[M+H-H2O]+ 751.38190 240.4
[M+HCOO]- 813.38284 269.5
[M+CH3COO]- 827.39849 296.4
[M+Na-2H]- 789.35931 292.9
[M]+ 768.38409 310.0
[M]- 768.38519 310.0
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

patents stripe