CID 453135

Chembl357199

Structural Information

Molecular Formula
C23H28N2O5
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N(C)C)OC)OC)OC
InChI
InChI=1S/C23H28N2O5/c1-13(26)24-17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-18(25(2)3)19(27)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3,(H,24,26)/t17-/m0/s1
InChIKey
JZTVSGGQBKGAKT-KRWDZBQOSA-N
Compound name
N-[(7S)-10-(dimethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.19983 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20711 198.9
[M+Na]+ 435.18905 206.1
[M-H]- 411.19255 208.6
[M+NH4]+ 430.23365 210.7
[M+K]+ 451.16299 211.5
[M+H-H2O]+ 395.19709 195.1
[M+HCOO]- 457.19803 216.9
[M+CH3COO]- 471.21368 238.7
[M+Na-2H]- 433.17450 198.9
[M]+ 412.19928 201.3
[M]- 412.20038 201.3
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.