CID 6444426

Brn 0902814

Structural Information

Molecular Formula
C20H30N4O3S
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\S/C=C/C(=O)CCC(C)C)/C
InChI
InChI=1S/C20H30N4O3S/c1-14(2)5-6-18(27)8-10-28-19(7-9-25)15(3)24(13-26)12-17-11-22-16(4)23-20(17)21/h8,10-11,13-14,25H,5-7,9,12H2,1-4H3,(H2,21,22,23)/b10-8+,19-15-
InChIKey
XSSAJGOAPHUOPR-BGDJGJNPSA-N
Compound name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[(E)-6-methyl-3-oxohept-1-enyl]sulfanylpent-2-en-2-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.20386 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.21114 200.3
[M+Na]+ 429.19308 202.4
[M-H]- 405.19658 199.5
[M+NH4]+ 424.23768 207.7
[M+K]+ 445.16702 198.1
[M+H-H2O]+ 389.20112 191.0
[M+HCOO]- 451.20206 211.0
[M+CH3COO]- 465.21771 230.8
[M+Na-2H]- 427.17853 193.8
[M]+ 406.20331 203.7
[M]- 406.20441 203.7
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.