CID 503775

Amd3472

Structural Information

Molecular Formula
C23H34N8
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3C=NC4=CN=CN=C43
InChI
InChI=1S/C23H34N8/c1-7-24-10-11-25-9-2-13-30(14-12-26-8-1)16-20-3-5-21(6-4-20)17-31-19-29-22-15-27-18-28-23(22)31/h3-6,15,18-19,24-26H,1-2,7-14,16-17H2
InChIKey
JIZCNSDODOANDS-UHFFFAOYSA-N
Compound name
9-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.29065 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.29793 196.7
[M+Na]+ 445.27987 198.5
[M-H]- 421.28337 190.5
[M+NH4]+ 440.32447 192.5
[M+K]+ 461.25381 189.5
[M+H-H2O]+ 405.28791 184.9
[M+HCOO]- 467.28885 198.0
[M+CH3COO]- 481.30450 197.8
[M+Na-2H]- 443.26532 195.8
[M]+ 422.29010 182.0
[M]- 422.29120 182.0
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

patents stripe