CID 460306

Cpf(l)-azt

Structural Information

Molecular Formula
C33H35N7O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C(=O)N3CCCC3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)N=[N+]=[N-]
InChI
InChI=1S/C33H35N7O9/c1-20-17-40(33(46)36-28(20)41)27-16-23(37-38-34)26(49-27)19-48-32(45)30(43)39-14-8-13-25(39)29(42)35-24(15-21-9-4-2-5-10-21)31(44)47-18-22-11-6-3-7-12-22/h2-7,9-12,17,23-27H,8,13-16,18-19H2,1H3,(H,35,42)(H,36,41,46)/t23-,24-,25?,26+,27+/m0/s1
InChIKey
YKBFNAHJXPPFCL-XOTIDIJQSA-N
Compound name
benzyl (2S)-2-[[1-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.24963 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.25691 249.0
[M+Na]+ 696.23885 244.2
[M-H]- 672.24235 262.1
[M+NH4]+ 691.28345 243.0
[M+K]+ 712.21279 239.1
[M+H-H2O]+ 656.24689 240.3
[M+HCOO]- 718.24783 264.5
[M+CH3COO]- 732.26348 270.6
[M+Na-2H]- 694.22430 261.9
[M]+ 673.24908 246.2
[M]- 673.25018 246.2
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.