CID 3047120

D 2906

Structural Information

Molecular Formula
C21H30N6O5
SMILES
CC(CC1=CC=C(C=C1)O)NCC(CN2C3=C(N=C2NCCO)N(C(=O)N(C3=O)C)C)O
InChI
InChI=1S/C21H30N6O5/c1-13(10-14-4-6-15(29)7-5-14)23-11-16(30)12-27-17-18(24-20(27)22-8-9-28)25(2)21(32)26(3)19(17)31/h4-7,13,16,23,28-30H,8-12H2,1-3H3,(H,22,24)
InChIKey
STQOLRQBGKOCPW-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylamino)-7-[2-hydroxy-3-[1-(4-hydroxyphenyl)propan-2-ylamino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.22778 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23506 207.2
[M+Na]+ 469.21700 214.6
[M-H]- 445.22050 207.6
[M+NH4]+ 464.26160 211.7
[M+K]+ 485.19094 209.2
[M+H-H2O]+ 429.22504 197.4
[M+HCOO]- 491.22598 222.4
[M+CH3COO]- 505.24163 234.8
[M+Na-2H]- 467.20245 206.4
[M]+ 446.22723 212.0
[M]- 446.22833 212.0
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.