CID 71594828

Daclastavir

Structural Information

Molecular Formula
C41H52N8O6
SMILES
CC(C)[C@H](CNC(=O)OC)C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC
InChI
InChI=1S/C41H52N8O6/c1-24(2)30(21-44-40(52)54-5)38(50)48-19-7-9-33(48)36-42-22-31(45-36)28-15-11-26(12-16-28)27-13-17-29(18-14-27)32-23-43-37(46-32)34-10-8-20-49(34)39(51)35(25(3)4)47-41(53)55-6/h11-18,22-25,30,33-35H,7-10,19-21H2,1-6H3,(H,42,45)(H,43,46)(H,44,52)(H,47,53)/t30-,33?,34?,35-/m0/s1
InChIKey
OVPGYLMBPQNZNE-DAVBBFPVSA-N
Compound name
methyl N-[(2R)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

752.401 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.40828 266.3
[M+Na]+ 775.39022 274.2
[M+NH4]+ 770.43482 271.1
[M+K]+ 791.36416 269.2
[M-H]- 751.39372 266.1
[M+Na-2H]- 773.37567 270.4
[M]+ 752.40045 269.7
[M]- 752.40155 269.7
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.