CID 125271607

S-(2-(n-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) 3-phenylprop-2-enethioate

Structural Information

Molecular Formula
C21H25N4O6PS
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCOP(=O)(O)O)/SC(=O)/C=C/C2=CC=CC=C2)/C
InChI
InChI=1S/C21H25N4O6PS/c1-15(25(14-26)13-18-12-23-16(2)24-21(18)22)19(10-11-31-32(28,29)30)33-20(27)9-8-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H2,22,23,24)(H2,28,29,30)/b9-8+,19-15+
InChIKey
LHNAQHBDWJZZKV-AUKAFYEZSA-N
Compound name
S-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-phenylprop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.12323 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.13051 210.9
[M+Na]+ 515.11245 212.0
[M-H]- 491.11595 211.0
[M+NH4]+ 510.15705 213.7
[M+K]+ 531.08639 208.5
[M+H-H2O]+ 475.12049 198.5
[M+HCOO]- 537.12143 226.9
[M+CH3COO]- 551.13708 239.0
[M+Na-2H]- 513.09790 206.5
[M]+ 492.12268 214.0
[M]- 492.12378 214.0
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.