CID 5288461

N-[4-[2-(2-amino-4-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoyl]glutamic acid

Structural Information

Molecular Formula
C21H23N5O5
SMILES
CC1=C2C(=CNC2=NC(=N1)N)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1
InChIKey
FICRNCFTTZHHPO-HNNXBMFYSA-N
Compound name
(2S)-2-[[4-[2-(2-amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

425.16992 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17720 198.8
[M+Na]+ 448.15914 203.4
[M-H]- 424.16264 199.1
[M+NH4]+ 443.20374 204.1
[M+K]+ 464.13308 198.7
[M+H-H2O]+ 408.16718 189.4
[M+HCOO]- 470.16812 213.2
[M+CH3COO]- 484.18377 228.0
[M+Na-2H]- 446.14459 197.2
[M]+ 425.16937 199.1
[M]- 425.17047 199.1
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.