CID 464357

Chembl369428

Structural Information

Molecular Formula
C45H61N5O7
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=C(C=C4)C)OCCOC5=CC=CC=C5)O)O)C(C)C
InChI
InChI=1S/C45H61N5O7/c1-6-30(5)40(45(55)46-27-38-47-34-19-13-14-20-35(34)48-38)50-44(54)39(28(2)3)42(52)41(51)36(26-31-15-9-7-10-16-31)49-43(53)33-22-21-29(4)25-37(33)57-24-23-56-32-17-11-8-12-18-32/h8,11-14,17-22,25,28,30-31,36,39-42,51-52H,6-7,9-10,15-16,23-24,26-27H2,1-5H3,(H,46,55)(H,47,48)(H,49,53)(H,50,54)/t30?,36-,39+,40-,41+,42+/m0/s1
InChIKey
XCHVAZQWYIOTHF-OCZSEOKSSA-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]-4-methyl-2-(2-phenoxyethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

783.4571 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.46438 267.8
[M+Na]+ 806.44632 273.2
[M-H]- 782.44982 270.4
[M+NH4]+ 801.49092 271.7
[M+K]+ 822.42026 264.9
[M+H-H2O]+ 766.45436 260.9
[M+HCOO]- 828.45530 272.4
[M+CH3COO]- 842.47095 298.0
[M+Na-2H]- 804.43177 290.9
[M]+ 783.45655 308.2
[M]- 783.45765 308.2
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.