CID 464356

Chembl367712

Structural Information

Molecular Formula
C43H58N6O7
SMILES
CCC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)C4=C(C=CC=N4)OCCOC5=CC=CC=C5)O)O)C(C)C
InChI
InChI=1S/C43H58N6O7/c1-5-28(4)37(42(53)45-26-35-46-31-19-12-13-20-32(31)47-35)49-41(52)36(27(2)3)40(51)39(50)33(25-29-15-8-6-9-16-29)48-43(54)38-34(21-14-22-44-38)56-24-23-55-30-17-10-7-11-18-30/h7,10-14,17-22,27-29,33,36-37,39-40,50-51H,5-6,8-9,15-16,23-26H2,1-4H3,(H,45,53)(H,46,47)(H,48,54)(H,49,52)/t28?,33-,36+,37-,39+,40+/m0/s1
InChIKey
LTYWSPVOBLKIOO-FIYSXOECSA-N
Compound name
N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-(2-phenoxyethoxy)pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.4367 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.44398 260.9
[M+Na]+ 793.42592 265.5
[M-H]- 769.42942 261.4
[M+NH4]+ 788.47052 263.9
[M+K]+ 809.39986 256.9
[M+H-H2O]+ 753.43396 251.0
[M+HCOO]- 815.43490 264.8
[M+CH3COO]- 829.45055 293.6
[M+Na-2H]- 791.41137 280.8
[M]+ 770.43615 299.5
[M]- 770.43725 299.5
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.