CID 135508740

Rgrg(2'-5'-formacetal)

Structural Information

Molecular Formula
C21H26N10O10
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COCO[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C21H26N10O10/c22-20-26-14-8(16(36)28-20)24-3-30(14)18-12(35)10(33)7(41-18)2-38-5-39-13-11(34)6(1-32)40-19(13)31-4-25-9-15(31)27-21(23)29-17(9)37/h3-4,6-7,10-13,18-19,32-35H,1-2,5H2,(H3,22,26,28,36)(H3,23,27,29,37)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
NRENXKKIFBHNMB-INFSMZHSSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.18335 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.19063 213.8
[M+Na]+ 601.17257 217.6
[M-H]- 577.17607 201.4
[M+NH4]+ 596.21717 212.7
[M+K]+ 617.14651 221.3
[M+H-H2O]+ 561.18061 200.0
[M+HCOO]- 623.18155 214.5
[M+CH3COO]- 637.19720 218.7
[M+Na-2H]- 599.15802 202.6
[M]+ 578.18280 220.7
[M]- 578.18390 220.7
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.