CID 161080

N-benzoyl trimethylcolchicinic acid

Structural Information

Molecular Formula
C26H25NO6
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)O)NC(=O)C4=CC=CC=C4)OC)OC
InChI
InChI=1S/C26H25NO6/c1-31-22-13-16-9-11-19(27-26(30)15-7-5-4-6-8-15)18-14-21(29)20(28)12-10-17(18)23(16)25(33-3)24(22)32-2/h4-8,10,12-14,19H,9,11H2,1-3H3,(H,27,30)(H,28,29)/t19-/m0/s1
InChIKey
IHMBFORMNABTCS-IBGZPJMESA-N
Compound name
N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.16818 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.17546 209.8
[M+Na]+ 470.15740 217.1
[M-H]- 446.16090 219.7
[M+NH4]+ 465.20200 219.2
[M+K]+ 486.13134 220.8
[M+H-H2O]+ 430.16544 206.1
[M+HCOO]- 492.16638 225.7
[M+CH3COO]- 506.18203 236.1
[M+Na-2H]- 468.14285 210.0
[M]+ 447.16763 210.2
[M]- 447.16873 210.2
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.