CID 135487707

165049-28-5

Structural Information

Molecular Formula
C24H29N5O6
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N
InChI
InChI=1S/C24H29N5O6/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32)/t17-/m0/s1
InChIKey
DEJAOZLLEHXUBF-KRWDZBQOSA-N
Compound name
diethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

483.2118 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.21908 213.9
[M+Na]+ 506.20102 221.0
[M+NH4]+ 501.24562 214.2
[M+K]+ 522.17496 220.5
[M-H]- 482.20452 212.5
[M+Na-2H]- 504.18647 214.6
[M]+ 483.21125 213.6
[M]- 483.21235 213.6
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

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