CID 17650

N-[(7s)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]formamide

Structural Information

Molecular Formula
C21H23NO5S
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC=O)OC)OC
InChI
InChI=1S/C21H23NO5S/c1-25-17-9-12-5-7-15(22-11-23)14-10-16(24)18(28-4)8-6-13(14)19(12)21(27-3)20(17)26-2/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey
QWMGUEXZTDFFTR-HNNXBMFYSA-N
Compound name
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

401.1297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13698 195.7
[M+Na]+ 424.11892 202.2
[M+NH4]+ 419.16352 200.0
[M+K]+ 440.09286 197.3
[M-H]- 400.12242 197.0
[M+Na-2H]- 422.10437 197.0
[M]+ 401.12915 197.4
[M]- 401.13025 197.4
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.