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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17546 193.0
[M+Na]+ 422.15740 201.1
[M-H]- 398.16090 202.7
[M+NH4]+ 417.20200 205.4
[M+K]+ 438.13134 206.1
[M+H-H2O]+ 382.16544 189.7
[M+HCOO]- 444.16638 211.3
[M+CH3COO]- 458.18203 233.8
[M+Na-2H]- 420.14285 194.1
[M]+ 399.16763 197.2
[M]- 399.16873 197.2
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

No patent data available for this compound.