CID 135499518

Cpf(d)-ddi

Structural Information

Molecular Formula
C33H34N6O8
SMILES
C1CC(N(C1)C(=O)C(=O)OC[C@@H]2CC[C@@H](O2)N3C=NC4=C3N=CNC4=O)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C33H34N6O8/c40-29(37-24(16-21-8-3-1-4-9-21)32(43)45-17-22-10-5-2-6-11-22)25-12-7-15-38(25)31(42)33(44)46-18-23-13-14-26(47-23)39-20-36-27-28(39)34-19-35-30(27)41/h1-6,8-11,19-20,23-26H,7,12-18H2,(H,37,40)(H,34,35,41)/t23-,24+,25?,26+/m0/s1
InChIKey
CDEGOVUJQLEDJC-KMGDOPIYSA-N
Compound name
benzyl (2R)-2-[[1-[2-oxo-2-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.24384 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.25112 232.7
[M+Na]+ 665.23306 231.0
[M-H]- 641.23656 243.4
[M+NH4]+ 660.27766 228.5
[M+K]+ 681.20700 230.3
[M+H-H2O]+ 625.24110 221.9
[M+HCOO]- 687.24204 241.4
[M+CH3COO]- 701.25769 235.6
[M+Na-2H]- 663.21851 224.7
[M]+ 642.24329 233.9
[M]- 642.24439 233.9
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.