CID 3073474

149246-42-4

Structural Information

Molecular Formula
C22H30N10O4
SMILES
C1COCCOCCN(CCOCCOCCN1C2=NC=NC3=C2NC=N3)C4=NC=NC5=C4NC=N5
InChI
InChI=1S/C22H30N10O4/c1-5-33-9-10-35-7-3-32(22-18-20(26-14-24-18)28-16-30-22)4-8-36-12-11-34-6-2-31(1)21-17-19(25-13-23-17)27-15-29-21/h13-16H,1-12H2,(H,23,25,27,29)(H,24,26,28,30)
InChIKey
ZEALNJMXZDNVRJ-UHFFFAOYSA-N
Compound name
7,16-bis(7H-purin-6-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.24515 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.25243 197.2
[M+Na]+ 521.23437 201.9
[M-H]- 497.23787 196.4
[M+NH4]+ 516.27897 185.8
[M+K]+ 537.20831 199.6
[M+H-H2O]+ 481.24241 187.5
[M+HCOO]- 543.24335 194.9
[M+CH3COO]- 557.25900 199.1
[M+Na-2H]- 519.21982 193.0
[M]+ 498.24460 189.1
[M]- 498.24570 189.1
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.