CID 3066794

111218-85-0

Structural Information

Molecular Formula
C31H38N6O6
SMILES
CC(C)NCC(COC1=CC=C(C=C1)NC2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCN(CC4)C(=O)C5=CC=CO5)O
InChI
InChI=1S/C31H38N6O6/c1-20(2)32-18-22(38)19-43-23-9-7-21(8-10-23)33-29-24-16-27(40-3)28(41-4)17-25(24)34-31(35-29)37-13-11-36(12-14-37)30(39)26-6-5-15-42-26/h5-10,15-17,20,22,32,38H,11-14,18-19H2,1-4H3,(H,33,34,35)
InChIKey
JUXSJTMBZRPGAJ-UHFFFAOYSA-N
Compound name
furan-2-yl-[4-[4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]anilino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2853 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29258 238.4
[M+Na]+ 613.27452 239.5
[M-H]- 589.27802 245.9
[M+NH4]+ 608.31912 234.7
[M+K]+ 629.24846 236.8
[M+H-H2O]+ 573.28256 224.5
[M+HCOO]- 635.28350 249.0
[M+CH3COO]- 649.29915 262.6
[M+Na-2H]- 611.25997 236.1
[M]+ 590.28475 241.9
[M]- 590.28585 241.9
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.