CID 5469944

Nsc694562

Structural Information

Molecular Formula
C19H29N7OS
SMILES
CN(C)CCCNC1=NN=C(C2=C1C(=O)C3=C(N2)C=CS3)NCCCN(C)C
InChI
InChI=1S/C19H29N7OS/c1-25(2)10-5-8-20-18-14-15(22-13-7-12-28-17(13)16(14)27)19(24-23-18)21-9-6-11-26(3)4/h7,12H,5-6,8-11H2,1-4H3,(H,20,23)(H,21,24)(H,22,27)
InChIKey
ZGSPSWICDTVYFQ-UHFFFAOYSA-N
Compound name
10,13-bis[3-(dimethylamino)propylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.21542 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22270 192.6
[M+Na]+ 426.20464 199.5
[M-H]- 402.20814 195.8
[M+NH4]+ 421.24924 204.1
[M+K]+ 442.17858 194.7
[M+H-H2O]+ 386.21268 183.3
[M+HCOO]- 448.21362 210.5
[M+CH3COO]- 462.22927 237.7
[M+Na-2H]- 424.19009 196.8
[M]+ 403.21487 200.0
[M]- 403.21597 200.0
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.