CID 3038382

36996-49-3

Structural Information

Molecular Formula
C37H46N4O11S
SMILES
COC1=C(C=C(C=C1)CN2CCN(CC2)CC(CN3C(=O)C4=CC(=C(C(=C4NC3=S)OC)OC)OC)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)OC
InChI
InChI=1S/C37H46N4O11S/c1-44-26-10-9-22(15-27(26)45-2)19-39-11-13-40(14-12-39)20-24(52-36(43)23-16-28(46-3)32(49-6)29(17-23)47-4)21-41-35(42)25-18-30(48-5)33(50-7)34(51-8)31(25)38-37(41)53/h9-10,15-18,24H,11-14,19-21H2,1-8H3,(H,38,53)
InChIKey
VWMWRIKMCORPIA-UHFFFAOYSA-N
Compound name
[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.2884 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.29568 274.2
[M+Na]+ 777.27762 275.5
[M-H]- 753.28112 279.8
[M+NH4]+ 772.32222 264.5
[M+K]+ 793.25156 274.2
[M+H-H2O]+ 737.28566 259.3
[M+HCOO]- 799.28660 276.0
[M+CH3COO]- 813.30225 288.5
[M+Na-2H]- 775.26307 267.5
[M]+ 754.28785 287.6
[M]- 754.28895 287.6
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.