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
3
Annotation Hits

0
References

80
Patents

476.13657 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.143846 213.5
[M+Na]+ 499.125788 215.8
[M-H]- 475.129294 218.8
[M+NH4]+ 494.170393 218.4
[M+K]+ 515.099728 215.8
[M+H-H2O]+ 459.133830 203.8
[M+HCOO]- 521.134771 227.0
[M+CH3COO]- 535.150421 239.6
[M+Na-2H]- 497.111236 208.1
[M]+ 476.13602142 222.1
[M]- 476.13711858 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.