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 213.5
[M+Na]+ 499.12579 215.8
[M-H]- 475.12929 218.8
[M+NH4]+ 494.17039 218.4
[M+K]+ 515.09973 215.8
[M+H-H2O]+ 459.13383 203.8
[M+HCOO]- 521.13477 227.0
[M+CH3COO]- 535.15042 239.6
[M+Na-2H]- 497.11124 208.1
[M]+ 476.13602 222.1
[M]- 476.13712 222.1
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.