CID 16098548

2-[(6-aminopurin-9-yl)methoxy]ethyl n-(2-hydroxybenzoyl)sulfamate

Structural Information

Molecular Formula
C15H16N6O6S
SMILES
C1=CC=C(C(=C1)C(=O)NS(=O)(=O)OCCOCN2C=NC3=C(N=CN=C32)N)O
InChI
InChI=1S/C15H16N6O6S/c16-13-12-14(18-7-17-13)21(8-19-12)9-26-5-6-27-28(24,25)20-15(23)10-3-1-2-4-11(10)22/h1-4,7-8,22H,5-6,9H2,(H,20,23)(H2,16,17,18)
InChIKey
LNTSBEMYIYLCGZ-UHFFFAOYSA-N
Compound name
2-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-hydroxybenzoyl)sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

408.0852 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09248 187.5
[M+Na]+ 431.07442 195.8
[M-H]- 407.07792 189.6
[M+NH4]+ 426.11902 194.2
[M+K]+ 447.04836 191.6
[M+H-H2O]+ 391.08246 178.6
[M+HCOO]- 453.08340 202.2
[M+CH3COO]- 467.09905 219.4
[M+Na-2H]- 429.05987 193.3
[M]+ 408.08465 194.0
[M]- 408.08575 194.0
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

patents stripe