CID 9833519

380221-63-6

Structural Information

Molecular Formula
C40H47N11O6
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI
InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
InChIKey
ZOTHAEBAWXWVID-HXEFRTELSA-N
Compound name
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

127
Patents

777.3711 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.37838 250.5
[M+Na]+ 800.36032 255.9
[M-H]- 776.36382 244.1
[M+NH4]+ 795.40492 252.0
[M+K]+ 816.33426 252.0
[M+H-H2O]+ 760.36836 228.9
[M+HCOO]- 822.36930 252.9
[M+CH3COO]- 836.38495 256.1
[M+Na-2H]- 798.34577 261.6
[M]+ 777.37055 281.3
[M]- 777.37165 281.3
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