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 244.1
[M+Na]+ 775.39022 251.5
[M-H]- 751.39372 243.5
[M+NH4]+ 770.43482 247.2
[M+K]+ 791.36416 247.5
[M+H-H2O]+ 735.39826 220.5
[M+HCOO]- 797.39920 248.2
[M+CH3COO]- 811.41485 284.1
[M+Na-2H]- 773.37567 245.9
[M]+ 752.40045 275.3
[M]- 752.40155 275.3
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

patents stripe