CID 5494853

5-[2-(3,4,5-trimethoxyphenyl)ethyl]-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H21N5O3
SMILES
COC1=CC(=CC(=C1OC)OC)CCC2=CNC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C17H21N5O3/c1-23-11-6-9(7-12(24-2)14(11)25-3)4-5-10-8-20-16-13(10)15(18)21-17(19)22-16/h6-8H,4-5H2,1-3H3,(H5,18,19,20,21,22)
InChIKey
FEQAVRJGPFLPEI-UHFFFAOYSA-N
Compound name
5-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

343.16443 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17171 181.3
[M+Na]+ 366.15365 191.6
[M-H]- 342.15715 184.6
[M+NH4]+ 361.19825 192.6
[M+K]+ 382.12759 186.2
[M+H-H2O]+ 326.16169 171.8
[M+HCOO]- 388.16263 202.5
[M+CH3COO]- 402.17828 216.7
[M+Na-2H]- 364.13910 183.7
[M]+ 343.16388 185.5
[M]- 343.16498 185.5
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.