CID 445736

5'-o-(l-serylsulfamoyl)adenosine

Structural Information

Molecular Formula
C13H19N7O8S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N
InChI
InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKey
HQXFJGONGJPTLZ-YTMOPEAISA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-hydroxypropanoyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

110
Patents

433.1016 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.10888 188.6
[M+Na]+ 456.09082 194.1
[M-H]- 432.09432 189.1
[M+NH4]+ 451.13542 193.1
[M+K]+ 472.06476 193.2
[M+H-H2O]+ 416.09886 182.2
[M+HCOO]- 478.09980 198.0
[M+CH3COO]- 492.11545 225.1
[M+Na-2H]- 454.07627 189.8
[M]+ 433.10105 191.4
[M]- 433.10215 191.4
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