CID 170369

Acefurtiamine

Structural Information

Molecular Formula
C21H24N4O7S
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)COC(=O)C)SC(=O)C2=CC=CO2)C
InChI
InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)
InChIKey
MYBUGVXNAHWTOL-UHFFFAOYSA-N
Compound name
[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-(furan-2-carbonylsulfanyl)pent-3-enyl] 2-acetyloxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.13657 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.14385 208.7
[M+Na]+ 499.12579 213.3
[M+NH4]+ 494.17039 209.2
[M+K]+ 515.09973 213.0
[M-H]- 475.12929 208.3
[M+Na-2H]- 497.11124 208.9
[M]+ 476.13602 208.8
[M]- 476.13712 208.8
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.