CID 26819

N-formyldemecolcine

Structural Information

Molecular Formula

C₂₂H₂₅NO₆

SMILES

CN(C=O)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

InChI

InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1

InChIKey

HTWMEJLBEVTMMZ-INIZCTEOSA-N

Compound name

N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 0
Patents: 399.16818 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	400.175456	193.0
[M+Na]+	422.157398	201.1
[M-H]-	398.160904	202.7
[M+NH4]+	417.202003	205.4
[M+K]+	438.131338	206.1
[M+H-H2O]+	382.165440	189.7
[M+HCOO]-	444.166381	211.3
[M+CH3COO]-	458.182031	233.8
[M+Na-2H]-	420.142846	194.1
[M]+	399.16763142	197.2
[M]-	399.16872858	197.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.