CID 135410949

2-[(e)-[6-(cyclopropylamino)-9-[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]iminomethyl]-5-methoxy-phenol

Structural Information

Molecular Formula
C22H24N6O3
SMILES
COC1=CC(=C(C=C1)/C=N/C2=NC(=C3C(=N2)N(C=N3)[C@@H]4C[C@@H](C=C4)CO)NC5CC5)O
InChI
InChI=1S/C22H24N6O3/c1-31-17-7-3-14(18(30)9-17)10-23-22-26-20(25-15-4-5-15)19-21(27-22)28(12-24-19)16-6-2-13(8-16)11-29/h2-3,6-7,9-10,12-13,15-16,29-30H,4-5,8,11H2,1H3,(H,25,26,27)/b23-10+/t13-,16+/m1/s1
InChIKey
QFZPDZKVRTUTOK-ZOIGHJLCSA-N
Compound name
2-[(E)-[6-(cyclopropylamino)-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]iminomethyl]-5-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.19098 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.19826 199.9
[M+Na]+ 443.18020 209.8
[M-H]- 419.18370 208.8
[M+NH4]+ 438.22480 203.7
[M+K]+ 459.15414 201.0
[M+H-H2O]+ 403.18824 190.5
[M+HCOO]- 465.18918 220.4
[M+CH3COO]- 479.20483 208.3
[M+Na-2H]- 441.16565 200.3
[M]+ 420.19043 205.0
[M]- 420.19153 205.0
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

No patent data available for this compound.