CID 3074606

1-piperazineethanol, alpha-((4-(2,4,7-triamino-6-pteridinyl)phenoxy)methyl)-

Structural Information

Molecular Formula
C19H25N9O2
SMILES
C1CN(CCN1)CC(COC2=CC=C(C=C2)C3=NC4=C(N=C(N=C4N=C3N)N)N)O
InChI
InChI=1S/C19H25N9O2/c20-16-14(24-15-17(21)26-19(22)27-18(15)25-16)11-1-3-13(4-2-11)30-10-12(29)9-28-7-5-23-6-8-28/h1-4,12,23,29H,5-10H2,(H6,20,21,22,25,26,27)
InChIKey
QKQXJSAEOANDJB-UHFFFAOYSA-N
Compound name
1-piperazin-1-yl-3-[4-(2,4,7-triaminopteridin-6-yl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

411.21313 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.22041 197.6
[M+Na]+ 434.20235 202.5
[M-H]- 410.20585 196.8
[M+NH4]+ 429.24695 197.7
[M+K]+ 450.17629 194.5
[M+H-H2O]+ 394.21039 185.2
[M+HCOO]- 456.21133 206.6
[M+CH3COO]- 470.22698 201.8
[M+Na-2H]- 432.18780 200.8
[M]+ 411.21258 189.8
[M]- 411.21368 189.8
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