CID 453137

N,10-bis-(3,4,5-trimethoxybenzoyl)-n-deacetyl-10-demethylcolchicine

Structural Information

Molecular Formula
C39H41NO12
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C39H41NO12/c1-44-28-15-21(16-29(45-2)35(28)49-6)34(42)24-12-11-23-25(19-27(24)41)26(13-10-20-14-32(48-5)37(51-8)38(52-9)33(20)23)40-39(43)22-17-30(46-3)36(50-7)31(18-22)47-4/h11-12,14-19,26H,10,13H2,1-9H3,(H,40,43)/t26-/m0/s1
InChIKey
GLBVIONDQFXZJW-SANMLTNESA-N
Compound name
3,4,5-trimethoxy-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-(3,4,5-trimethoxybenzoyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.2629 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.27018 269.4
[M+Na]+ 738.25212 274.4
[M-H]- 714.25562 282.3
[M+NH4]+ 733.29672 270.1
[M+K]+ 754.22606 285.9
[M+H-H2O]+ 698.26016 262.5
[M+HCOO]- 760.26110 282.5
[M+CH3COO]- 774.27675 280.3
[M+Na-2H]- 736.23757 263.6
[M]+ 715.26235 279.1
[M]- 715.26345 279.1
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.