CID 460310

Cpf(d)-dda

Structural Information

Molecular Formula
C33H35N7O7
SMILES
C1CC(N(C1)C(=O)C(=O)OC[C@@H]2CC[C@@H](O2)N3C=NC4=C(N=CN=C43)N)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C33H35N7O7/c34-28-27-29(36-19-35-28)40(20-37-27)26-14-13-23(47-26)18-46-33(44)31(42)39-15-7-12-25(39)30(41)38-24(16-21-8-3-1-4-9-21)32(43)45-17-22-10-5-2-6-11-22/h1-6,8-11,19-20,23-26H,7,12-18H2,(H,38,41)(H2,34,35,36)/t23-,24+,25?,26+/m0/s1
InChIKey
OHQDYTBOIAPXOE-KMGDOPIYSA-N
Compound name
benzyl (2R)-2-[[1-[2-[[(2S,5R)-5-(6-aminopurin-9-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

641.2598 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.26708 232.9
[M+Na]+ 664.24902 230.8
[M-H]- 640.25252 244.4
[M+NH4]+ 659.29362 229.0
[M+K]+ 680.22296 230.4
[M+H-H2O]+ 624.25706 221.6
[M+HCOO]- 686.25800 243.2
[M+CH3COO]- 700.27365 235.9
[M+Na-2H]- 662.23447 225.4
[M]+ 641.25925 233.8
[M]- 641.26035 233.8
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.