CID 45313

Ethylcolchaminone

Structural Information

Molecular Formula
C23H28N2O5
SMILES
CCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C
InChI
InChI=1S/C23H28N2O5/c1-6-24-18-10-8-15-16(12-19(18)27)17(25-13(2)26)9-7-14-11-20(28-3)22(29-4)23(30-5)21(14)15/h8,10-12,17H,6-7,9H2,1-5H3,(H,24,27)(H,25,26)
InChIKey
CPLZXOXDQRKDNH-UHFFFAOYSA-N
Compound name
N-[10-(ethylamino)-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

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.207106 200.2
[M+Na]+ 435.189048 207.2
[M-H]- 411.192554 208.7
[M+NH4]+ 430.233653 211.5
[M+K]+ 451.162988 211.6
[M+H-H2O]+ 395.197090 196.3
[M+HCOO]- 457.198031 217.7
[M+CH3COO]- 471.213681 236.3
[M+Na-2H]- 433.174496 200.6
[M]+ 412.19928142 201.6
[M]- 412.20037858 201.6
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.