CID 5271127

3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]propyl 4,4-dihydroxybutanoate

Structural Information

Molecular Formula
C17H21N5O4
SMILES
CN1C2=CC=CC=C2C3=C1N=C(N=N3)NCCCOC(=O)CCC(O)O
InChI
InChI=1S/C17H21N5O4/c1-22-12-6-3-2-5-11(12)15-16(22)19-17(21-20-15)18-9-4-10-26-14(25)8-7-13(23)24/h2-3,5-6,13,23-24H,4,7-10H2,1H3,(H,18,19,21)
InChIKey
PGIMIMLYZVYGDA-UHFFFAOYSA-N
Compound name
3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]propyl 4,4-dihydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.15936 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16664 182.9
[M+Na]+ 382.14858 190.3
[M-H]- 358.15208 181.0
[M+NH4]+ 377.19318 192.4
[M+K]+ 398.12252 185.8
[M+H-H2O]+ 342.15662 173.5
[M+HCOO]- 404.15756 198.2
[M+CH3COO]- 418.17321 213.5
[M+Na-2H]- 380.13403 187.2
[M]+ 359.15881 187.8
[M]- 359.15991 187.8
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.