CID 3506017

476482-58-3

Structural Information

Molecular Formula
C21H23N7O3S2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)C(=O)N)CCSC4=NC5=CC=CC=C5S4
InChI
InChI=1S/C21H23N7O3S2/c1-26-17-15(18(30)25-20(26)31)28(19(24-17)27-8-6-12(7-9-27)16(22)29)10-11-32-21-23-13-4-2-3-5-14(13)33-21/h2-5,12H,6-11H2,1H3,(H2,22,29)(H,25,30,31)
InChIKey
WODOKCHZVUDSNM-UHFFFAOYSA-N
Compound name
1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.13037 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.13765 208.3
[M+Na]+ 508.11959 220.3
[M-H]- 484.12309 212.6
[M+NH4]+ 503.16419 214.1
[M+K]+ 524.09353 211.4
[M+H-H2O]+ 468.12763 201.9
[M+HCOO]- 530.12857 213.4
[M+CH3COO]- 544.14422 215.5
[M+Na-2H]- 506.10504 205.3
[M]+ 485.12982 213.3
[M]- 485.13092 213.3
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.