CID 49866945

Etheno-nadp

Structural Information

Molecular Formula
C17H24N5O17P3
SMILES
C1=CN2C=NC3=C(C2=N1)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKey
KWEQFQACRLGUSH-QJWJOKBXSA-N
Compound name
[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.038 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.04528 219.8
[M+Na]+ 686.02722 224.9
[M-H]- 662.03072 215.8
[M+NH4]+ 681.07182 219.8
[M+K]+ 702.00116 227.3
[M+H-H2O]+ 646.03526 207.6
[M+HCOO]- 708.03620 221.9
[M+CH3COO]- 722.05185 226.1
[M+Na-2H]- 684.01267 202.9
[M]+ 663.03745 208.0
[M]- 663.03855 208.0
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

No patent data available for this compound.