CID 137347214

827022-35-5

Structural Information

Molecular Formula
C33H45N7O4
SMILES
CCCCO/C=C/C1=C(C2=CN=C(N=C2N(C1=O)C3CCCC3)NC4=NC=C(C=C4)N5CCN(CC5)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C33H45N7O4/c1-6-7-19-43-20-14-26-23(2)27-22-35-31(37-29(27)40(30(26)41)24-10-8-9-11-24)36-28-13-12-25(21-34-28)38-15-17-39(18-16-38)32(42)44-33(3,4)5/h12-14,20-22,24H,6-11,15-19H2,1-5H3,(H,34,35,36,37)/b20-14+
InChIKey
FQWNKZOYZXUWOL-XSFVSMFZSA-N
Compound name
tert-butyl 4-[6-[[6-[(E)-2-butoxyethenyl]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyridin-3-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.35333 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.36061 254.0
[M+Na]+ 626.34255 255.6
[M-H]- 602.34605 258.4
[M+NH4]+ 621.38715 249.9
[M+K]+ 642.31649 248.2
[M+H-H2O]+ 586.35059 239.0
[M+HCOO]- 648.35153 258.5
[M+CH3COO]- 662.36718 263.4
[M+Na-2H]- 624.32800 248.4
[M]+ 603.35278 253.1
[M]- 603.35388 253.1
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.