CID 3606538

Butodicin

Structural Information

Molecular Formula
C16H22N6O4S
SMILES
CCOC(=O)CNC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C16H22N6O4S/c1-2-26-13(25)8-18-12(24)7-17-11(23)5-3-4-6-27-16-14-15(20-9-19-14)21-10-22-16/h9-10H,2-8H2,1H3,(H,17,23)(H,18,24)(H,19,20,21,22)
InChIKey
DSRLCTKSLAKKSX-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.14233 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14961 188.2
[M+Na]+ 417.13155 193.2
[M-H]- 393.13505 186.2
[M+NH4]+ 412.17615 196.0
[M+K]+ 433.10549 189.0
[M+H-H2O]+ 377.13959 179.0
[M+HCOO]- 439.14053 201.3
[M+CH3COO]- 453.15618 219.2
[M+Na-2H]- 415.11700 189.8
[M]+ 394.14178 194.4
[M]- 394.14288 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.