CID 388061

Nsc682522

Structural Information

Molecular Formula
C16H16ClN5O3
SMILES
C1C(C(OC1N2C=NC3=C2N=C(N=C3Cl)NC4=CC=CC=C4)CO)O
InChI
InChI=1S/C16H16ClN5O3/c17-14-13-15(21-16(20-14)19-9-4-2-1-3-5-9)22(8-18-13)12-6-10(24)11(7-23)25-12/h1-5,8,10-12,23-24H,6-7H2,(H,19,20,21)
InChIKey
QQKAMIXYEHKSKX-UHFFFAOYSA-N
Compound name
5-(2-anilino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.09418 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10146 180.1
[M+Na]+ 384.08340 190.2
[M-H]- 360.08690 185.1
[M+NH4]+ 379.12800 189.9
[M+K]+ 400.05734 184.5
[M+H-H2O]+ 344.09144 170.6
[M+HCOO]- 406.09238 192.6
[M+CH3COO]- 420.10803 189.9
[M+Na-2H]- 382.06885 181.5
[M]+ 361.09363 183.1
[M]- 361.09473 183.1
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.