CID 489787

Chembl95330

Structural Information

Molecular Formula
C47H56N8O6
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CO)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)C3=NC4=CC=CC=C4N3)O)NC(=O)C5=NC6=CC=CC=C6N5
InChI
InChI=1S/C47H56N8O6/c1-46(2,3)38(54-44(60)40-48-31-21-13-14-22-32(31)49-40)42(58)52-35(25-28-17-9-7-10-18-28)30(27-56)37(57)36(26-29-19-11-8-12-20-29)53-43(59)39(47(4,5)6)55-45(61)41-50-33-23-15-16-24-34(33)51-41/h7-24,30,35-39,56-57H,25-27H2,1-6H3,(H,48,49)(H,50,51)(H,52,58)(H,53,59)(H,54,60)(H,55,61)/t30-,35+,36+,37+,38-,39-/m1/s1
InChIKey
DHXZNWYHMFSELV-DREWAPKASA-N
Compound name
N-[(2S)-1-[[(2S,3S,4S,5S)-5-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)-3,3-dimethylbutanoyl]amino]-4-hydroxy-3-(hydroxymethyl)-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-benzimidazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.4323 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.43958 256.7
[M+Na]+ 851.42152 264.8
[M-H]- 827.42502 259.3
[M+NH4]+ 846.46612 261.5
[M+K]+ 867.39546 256.9
[M+H-H2O]+ 811.42956 232.0
[M+HCOO]- 873.43050 262.2
[M+CH3COO]- 887.44615 265.2
[M+Na-2H]- 849.40697 272.6
[M]+ 828.43175 303.2
[M]- 828.43285 303.2
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.