CID 3071288

5-(3-tert-butylamino-2-hydroxypropoxy)-7,8-methylenedioxypyrido(3,4-b)indole

Structural Information

Molecular Formula
C19H23N3O4
SMILES
CC(C)(C)NCC(COC1=C2C3=CC4=C(C=C3NC2=CN=C1)OCO4)O
InChI
InChI=1S/C19H23N3O4/c1-19(2,3)21-6-11(23)9-24-17-8-20-7-14-18(17)12-4-15-16(26-10-25-15)5-13(12)22-14/h4-5,7-8,11,21-23H,6,9-10H2,1-3H3
InChIKey
KRMZYKZTUQKVMY-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-(12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaen-3-yloxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

357.16885 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.176126 183.8
[M+Na]+ 380.158068 191.2
[M-H]- 356.161574 186.8
[M+NH4]+ 375.202673 196.5
[M+K]+ 396.132008 189.0
[M+H-H2O]+ 340.166110 177.7
[M+HCOO]- 402.167051 197.4
[M+CH3COO]- 416.182701 193.4
[M+Na-2H]- 378.143516 188.9
[M]+ 357.16830142 188.8
[M]- 357.16939858 188.8
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

patents stripe