CID 5742905

2-[4-[(2,4-diamino-7h-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]pentanedioic acid

Structural Information

Molecular Formula
C19H20N6O5
SMILES
C1=CC(=CC=C1C(=O)C(CCC(=O)O)C(=O)O)NCC2=CNC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C19H20N6O5/c20-16-14-10(8-23-17(14)25-19(21)24-16)7-22-11-3-1-9(2-4-11)15(28)12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,26,27)(H,29,30)(H5,20,21,23,24,25)
InChIKey
KXXMKKCNJCFQDI-UHFFFAOYSA-N
Compound name
2-[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1495 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.15678 191.9
[M+Na]+ 435.13872 196.4
[M-H]- 411.14222 192.2
[M+NH4]+ 430.18332 197.1
[M+K]+ 451.11266 192.3
[M+H-H2O]+ 395.14676 182.6
[M+HCOO]- 457.14770 207.4
[M+CH3COO]- 471.16335 228.2
[M+Na-2H]- 433.12417 191.4
[M]+ 412.14895 190.1
[M]- 412.15005 190.1
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.