CID 101835647

5-((6,7,8-trimethoxy-4-quinazolinyl)amino)-1-pentanol nitrate ester

Structural Information

Molecular Formula
C16H23N4O6
SMILES
COC1=C(C(=C2C(=C1)C(=NC=N2)NCCCCCO[N+](=O)O)OC)OC
InChI
InChI=1S/C16H23N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,21,22)(H,17,18,19)/q+1
InChIKey
WIFNNKBUUUXRBL-UHFFFAOYSA-N
Compound name
hydroxy-oxo-[5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentoxy]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.16177 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16905 182.3
[M+Na]+ 390.15099 188.4
[M-H]- 366.15449 184.5
[M+NH4]+ 385.19559 192.2
[M+K]+ 406.12493 182.0
[M+H-H2O]+ 350.15903 175.0
[M+HCOO]- 412.15997 203.6
[M+CH3COO]- 426.17562 215.5
[M+Na-2H]- 388.13644 190.5
[M]+ 367.16122 190.2
[M]- 367.16232 190.2
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.