CID 469642

Chembl290847

Structural Information

Molecular Formula
C46H56N6O6
SMILES
CC1([C@H]([C@@H]1C(=O)N(C)CC2=CC=CC=N2)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H]([C@@H]([C@H](CC4=CC=CC=C4)NC(=O)[C@H]5[C@@H](C5(C)C)C(=O)N(C)CC6=CC=CC=N6)O)O)C
InChI
InChI=1S/C46H56N6O6/c1-45(2)35(37(45)43(57)51(5)27-31-21-13-15-23-47-31)41(55)49-33(25-29-17-9-7-10-18-29)39(53)40(54)34(26-30-19-11-8-12-20-30)50-42(56)36-38(46(36,3)4)44(58)52(6)28-32-22-14-16-24-48-32/h7-24,33-40,53-54H,25-28H2,1-6H3,(H,49,55)(H,50,56)/t33-,34-,35+,36+,37+,38+,39+,40+/m0/s1
InChIKey
IHPQBOLXMJUPEF-WIGWXFGNSA-N
Compound name
(1S,2S)-1-N-[(2S,3R,4R,5S)-5-[[(1S,3S)-2,2-dimethyl-3-[methyl(pyridin-2-ylmethyl)carbamoyl]cyclopropanecarbonyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-2-N,3,3-trimethyl-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.42615 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.43343 245.6
[M+Na]+ 811.41537 240.4
[M-H]- 787.41887 255.7
[M+NH4]+ 806.45997 232.0
[M+K]+ 827.38931 242.7
[M+H-H2O]+ 771.42341 241.1
[M+HCOO]- 833.42435 255.3
[M+CH3COO]- 847.44000 297.0
[M+Na-2H]- 809.40082 275.7
[M]+ 788.42560 252.1
[M]- 788.42670 252.1
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.