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]+ 395.149606 188.2
[M+Na]+ 417.131548 193.2
[M-H]- 393.135054 186.2
[M+NH4]+ 412.176153 196.0
[M+K]+ 433.105488 189.0
[M+H-H2O]+ 377.139590 179.0
[M+HCOO]- 439.140531 201.3
[M+CH3COO]- 453.156181 219.2
[M+Na-2H]- 415.116996 189.8
[M]+ 394.14178142 194.4
[M]- 394.14287858 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.