CID 183280

5h-pyrido(4,3-b)indol-8-ol, 1-((3-(dimethylamino)propyl)amino)-4-methyl-, (z)-2-butenedioate (salt), hydrate (2:4:1)

Structural Information

Molecular Formula
C17H22N4O
SMILES
CC1=CN=C(C2=C1NC3=C2C=C(C=C3)O)NCCCN(C)C
InChI
InChI=1S/C17H22N4O/c1-11-10-19-17(18-7-4-8-21(2)3)15-13-9-12(22)5-6-14(13)20-16(11)15/h5-6,9-10,20,22H,4,7-8H2,1-3H3,(H,18,19)
InChIKey
QYXMBJGTKLOZRR-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

298.17935 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.186626 170.6
[M+Na]+ 321.168568 179.3
[M-H]- 297.172074 172.9
[M+NH4]+ 316.213173 186.5
[M+K]+ 337.142508 173.9
[M+H-H2O]+ 281.176610 162.5
[M+HCOO]- 343.177551 191.4
[M+CH3COO]- 357.193201 210.5
[M+Na-2H]- 319.154016 175.8
[M]+ 298.17880142 173.3
[M]- 298.17989858 173.3
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

patents stripe