CID 489788

Chembl98288

Structural Information

Molecular Formula
C49H60N8O8
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)OCC3=NC4=CC=CC=C4N3)O)NC(=O)OCC5=NC6=CC=CC=C6N5
InChI
InChI=1S/C49H60N8O8/c1-48(2,3)42(56-46(62)64-28-39-50-33-21-13-14-22-34(33)51-39)44(60)54-37(25-30-17-9-7-10-18-30)32(27-58)41(59)38(26-31-19-11-8-12-20-31)55-45(61)43(49(4,5)6)57-47(63)65-29-40-52-35-23-15-16-24-36(35)53-40/h7-24,32,37-38,41-43,58-59H,25-29H2,1-6H3,(H,50,51)(H,52,53)(H,54,60)(H,55,61)(H,56,62)(H,57,63)/t32-,37+,38+,41+,42-,43-/m1/s1
InChIKey
DIRZWBLGHPGOPU-UZJDTJIJSA-N
Compound name
1H-benzimidazol-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-[[(2S)-2-(1H-benzimidazol-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-hydroxy-4-(hydroxymethyl)-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.4534 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.46068 265.7
[M+Na]+ 911.44262 272.9
[M-H]- 887.44612 268.0
[M+NH4]+ 906.48722 270.0
[M+K]+ 927.41656 264.9
[M+H-H2O]+ 871.45066 240.6
[M+HCOO]- 933.45160 270.5
[M+CH3COO]- 947.46725 273.3
[M+Na-2H]- 909.42807 281.2
[M]+ 888.45285 309.6
[M]- 888.45395 309.6
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.