CID 3070536

Dibenz(b,h)(1,4,7)oxadiazonine, 5,6,7,8-tetrahydro-5,8-bis(3,4,5-trimethoxybenzoyl)-

Structural Information

Molecular Formula
C34H34N2O9
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C3=CC=CC=C3OC4=CC=CC=C42)C(=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C34H34N2O9/c1-39-27-17-21(18-28(40-2)31(27)43-5)33(37)35-15-16-36(34(38)22-19-29(41-3)32(44-6)30(20-22)42-4)24-12-8-10-14-26(24)45-25-13-9-7-11-23(25)35/h7-14,17-20H,15-16H2,1-6H3
InChIKey
YVYIIQVQWIOHJG-UHFFFAOYSA-N
Compound name
[12-(3,4,5-trimethoxybenzoyl)-2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaen-9-yl]-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.22644 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.23372 234.9
[M+Na]+ 637.21566 226.7
[M-H]- 613.21916 230.6
[M+NH4]+ 632.26026 230.6
[M+K]+ 653.18960 228.0
[M+H-H2O]+ 597.22370 221.7
[M+HCOO]- 659.22464 230.5
[M+CH3COO]- 673.24029 230.3
[M+Na-2H]- 635.20111 229.4
[M]+ 614.22589 230.3
[M]- 614.22699 230.3
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.