CID 6444566

7631-61-0

Structural Information

Molecular Formula
C21H24N4O3S
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\S/C=C/C(=O)C2=CC=CC=C2)/C
InChI
InChI=1S/C21H24N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H2,22,23,24)/b11-9+,20-15-
InChIKey
IYLXFMHBICTCPI-DVGBGDLNSA-N
Compound name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

260
Patents

412.15692 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16420 197.1
[M+Na]+ 435.14614 205.5
[M+NH4]+ 430.19074 200.5
[M+K]+ 451.12008 199.0
[M-H]- 411.14964 198.4
[M+Na-2H]- 433.13159 201.2
[M]+ 412.15637 198.6
[M]- 412.15747 198.6
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

patents stripe