CID 68711

Pirozadil

Structural Information

Molecular Formula
C27H29NO10
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=NC(=CC=C2)COC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3
InChIKey
DIIBXMIIOQXTHW-UHFFFAOYSA-N
Compound name
[6-[(3,4,5-trimethoxybenzoyl)oxymethyl]pyridin-2-yl]methyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

1155
Patents

527.17914 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.18642 221.8
[M+Na]+ 550.16836 227.5
[M-H]- 526.17186 230.4
[M+NH4]+ 545.21296 225.4
[M+K]+ 566.14230 228.4
[M+H-H2O]+ 510.17640 209.1
[M+HCOO]- 572.17734 241.1
[M+CH3COO]- 586.19299 247.6
[M+Na-2H]- 548.15381 219.4
[M]+ 527.17859 236.7
[M]- 527.17969 236.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe