CID 9549213

Pu-h71

Structural Information

Molecular Formula
C18H21IN6O2S
SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
InChI
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey
SUPVGFZUWFMATN-UHFFFAOYSA-N
Compound name
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

66
References

878
Patents

512.04913 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.05641 199.5
[M+Na]+ 535.03835 202.8
[M-H]- 511.04185 198.1
[M+NH4]+ 530.08295 204.3
[M+K]+ 551.01229 204.8
[M+H-H2O]+ 495.04639 188.2
[M+HCOO]- 557.04733 208.2
[M+CH3COO]- 571.06298 204.8
[M+Na-2H]- 533.02380 188.6
[M]+ 512.04858 203.9
[M]- 512.04968 203.9
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.