CID 84072

76129-15-2

Structural Information

Molecular Formula
C28H30N2O5
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC4=CC=CC=C4)OC)OC)OC
InChI
InChI=1S/C28H30N2O5/c1-17(31)30-22-12-10-19-14-25(33-2)27(34-3)28(35-4)26(19)20-11-13-23(24(32)15-21(20)22)29-16-18-8-6-5-7-9-18/h5-9,11,13-15,22H,10,12,16H2,1-4H3,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKey
PDIUZPBNLUNFFJ-QFIPXVFZSA-N
Compound name
N-[(7S)-10-(benzylamino)-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

2
References

0
Patents

474.21548 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.22276 217.4
[M+Na]+ 497.20470 224.1
[M+NH4]+ 492.24930 220.8
[M+K]+ 513.17864 219.6
[M-H]- 473.20820 220.5
[M+Na-2H]- 495.19015 219.5
[M]+ 474.21493 219.2
[M]- 474.21603 219.2
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.