CID 3071287

5-(3-isopropylamino-2-hydroxypropoxy)-7,8-methylenedioxypyrido(3,4-b)indole chlorhydrate

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CC(C)NCC(COC1=C2C3=CC4=C(C=C3NC2=CN=C1)OCO4)O
InChI
InChI=1S/C18H21N3O4/c1-10(2)20-5-11(22)8-23-17-7-19-6-14-18(17)12-3-15-16(25-9-24-15)4-13(12)21-14/h3-4,6-7,10-11,20-22H,5,8-9H2,1-2H3
InChIKey
KAUUZELGRQBUJM-UHFFFAOYSA-N
Compound name
1-(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)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1532 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 178.1
[M+Na]+ 366.14242 185.2
[M-H]- 342.14592 181.0
[M+NH4]+ 361.18702 191.1
[M+K]+ 382.11636 183.1
[M+H-H2O]+ 326.15046 171.4
[M+HCOO]- 388.15140 192.7
[M+CH3COO]- 402.16705 187.9
[M+Na-2H]- 364.12787 181.4
[M]+ 343.15265 182.7
[M]- 343.15375 182.7
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.