CID 394304

Nsc697671

Structural Information

Molecular Formula
C33H27N3O9
SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(=N)C(C3CC(=O)C4=C(C5=C(C(=C4O)OC)OC=C5)OC)C6=NC7=CC=CC=C7N6)OC
InChI
InChI=1S/C33H27N3O9/c1-14-11-19(37)25-22(44-14)13-21-23(30(25)41-3)16(24(32(34)45-21)33-35-17-7-5-6-8-18(17)36-33)12-20(38)26-27(39)31(42-4)29-15(9-10-43-29)28(26)40-2/h5-11,13,16,24,34,39H,12H2,1-4H3,(H,35,36)
InChIKey
RFQPFMXLAHEOKE-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-yl)-4-[2-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-oxoethyl]-2-imino-5-methoxy-8-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.17474 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.18202 245.3
[M+Na]+ 632.16396 254.7
[M-H]- 608.16746 258.0
[M+NH4]+ 627.20856 246.4
[M+K]+ 648.13790 254.3
[M+H-H2O]+ 592.17200 235.8
[M+HCOO]- 654.17294 256.1
[M+CH3COO]- 668.18859 252.0
[M+Na-2H]- 630.14941 242.8
[M]+ 609.17419 257.2
[M]- 609.17529 257.2
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.