CID 6444421

Brn 0901877

Structural Information

Molecular Formula
C18H26N4O3S
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\S/C=C/C(=O)C(C)C)/C
InChI
InChI=1S/C18H26N4O3S/c1-12(2)16(25)6-8-26-17(5-7-23)13(3)22(11-24)10-15-9-20-14(4)21-18(15)19/h6,8-9,11-12,23H,5,7,10H2,1-4H3,(H2,19,20,21)/b8-6+,17-13-
InChIKey
KJMJYNVNKGAIIH-VMKJOQLGSA-N
Compound name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[(E)-4-methyl-3-oxopent-1-enyl]sulfanylpent-2-en-2-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.17258 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17986 191.9
[M+Na]+ 401.16180 194.9
[M-H]- 377.16530 191.4
[M+NH4]+ 396.20640 200.5
[M+K]+ 417.13574 190.9
[M+H-H2O]+ 361.16984 182.9
[M+HCOO]- 423.17078 203.2
[M+CH3COO]- 437.18643 225.0
[M+Na-2H]- 399.14725 186.2
[M]+ 378.17203 194.6
[M]- 378.17313 194.6
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

No patent data available for this compound.