CID 18991

(7s)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5h-benzo[a]heptalen-9-one

Structural Information

Molecular Formula
C20H23NO5
SMILES
COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N
InChI
InChI=1S/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1
InChIKey
HFPMXDMZJUJZBX-AWEZNQCLSA-N
Compound name
(7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

257
Patents

357.15762 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16490 184.7
[M+Na]+ 380.14684 193.4
[M-H]- 356.15034 193.1
[M+NH4]+ 375.19144 197.9
[M+K]+ 396.12078 197.2
[M+H-H2O]+ 340.15488 181.8
[M+HCOO]- 402.15582 202.4
[M+CH3COO]- 416.17147 225.1
[M+Na-2H]- 378.13229 186.2
[M]+ 357.15707 186.1
[M]- 357.15817 186.1
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

patents stripe