CID 481401

Chembl124256

Structural Information

Molecular Formula
C28H29N5O5
SMILES
CC1=C2C(=CN(C2=NC(=N1)N)CC3=CC=CC=C3)CCC4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1
InChIKey
XYVUDAYNSCLZJK-QFIPXVFZSA-N
Compound name
(2S)-2-[[4-[2-(2-amino-7-benzyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.21686 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.22414 222.6
[M+Na]+ 538.20608 226.1
[M-H]- 514.20958 227.1
[M+NH4]+ 533.25068 224.4
[M+K]+ 554.18002 220.8
[M+H-H2O]+ 498.21412 211.3
[M+HCOO]- 560.21506 237.1
[M+CH3COO]- 574.23071 247.7
[M+Na-2H]- 536.19153 220.0
[M]+ 515.21631 224.7
[M]- 515.21741 224.7
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.