CID 124231

Ns00121706

Structural Information

Molecular Formula
C19H23N5OS
SMILES
CCNCCN1C2=C3C(=C4C=CC(=O)C=C4SC3=C(C=C2)NCCN)N1
InChI
InChI=1S/C19H23N5OS/c1-2-21-9-10-24-15-6-5-14(22-8-7-20)19-17(15)18(23-24)13-4-3-12(25)11-16(13)26-19/h3-6,11,21-23H,2,7-10,20H2,1H3
InChIKey
LLPAHGKOIUUTHQ-UHFFFAOYSA-N
Compound name
10-(2-aminoethylamino)-14-[2-(ethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,6,9,11,13(16)-hexaen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.16232 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.169596 180.4
[M+Na]+ 392.151538 190.3
[M-H]- 368.155044 182.4
[M+NH4]+ 387.196143 194.9
[M+K]+ 408.125478 182.3
[M+H-H2O]+ 352.159580 172.9
[M+HCOO]- 414.160521 196.9
[M+CH3COO]- 428.176171 190.2
[M+Na-2H]- 390.136986 187.0
[M]+ 369.16177142 186.0
[M]- 369.16286858 186.0
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.