CID 99803

Thiodemecolcine

Structural Information

Molecular Formula
C21H25NO4S
SMILES
CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
InChI
InChI=1S/C21H25NO4S/c1-22-15-8-6-12-10-17(24-2)20(25-3)21(26-4)19(12)13-7-9-18(27-5)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3
InChIKey
RRCKMQLZGKWNPR-UHFFFAOYSA-N
Compound name
1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

387.15042 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15770 193.3
[M+Na]+ 410.13964 200.2
[M+NH4]+ 405.18424 198.2
[M+K]+ 426.11358 195.0
[M-H]- 386.14314 195.2
[M+Na-2H]- 408.12509 195.0
[M]+ 387.14987 195.3
[M]- 387.15097 195.3
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

patents stripe