CID 511656

3-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-6-(4'-hydroxymethyl-biphenyl-4-yl)-3,5-dihydro-1,3,4,5,7a-pentaaza-s-indacen-8-one

Structural Information

Molecular Formula
C24H23N5O5
SMILES
C1=CC(=CC=C1CO)C2=CC=C(C=C2)C3=CN4C(=O)C5=C(N=C4N3)N(C=N5)COC(CO)CO
InChI
InChI=1S/C24H23N5O5/c30-10-15-1-3-16(4-2-15)17-5-7-18(8-6-17)20-9-29-23(33)21-22(27-24(29)26-20)28(13-25-21)14-34-19(11-31)12-32/h1-9,13,19,30-32H,10-12,14H2,(H,26,27)
InChIKey
BABYMANOVDAXAT-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-[4-[4-(hydroxymethyl)phenyl]phenyl]-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.16992 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17720 206.0
[M+Na]+ 484.15914 215.2
[M-H]- 460.16264 208.9
[M+NH4]+ 479.20374 210.3
[M+K]+ 500.13308 207.7
[M+H-H2O]+ 444.16718 195.7
[M+HCOO]- 506.16812 218.9
[M+CH3COO]- 520.18377 213.0
[M+Na-2H]- 482.14459 206.4
[M]+ 461.16937 211.0
[M]- 461.17047 211.0
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

No patent data available for this compound.