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 196.8
[M+Na]+ 424.11892 203.6
[M-H]- 400.12242 204.7
[M+NH4]+ 419.16352 208.5
[M+K]+ 440.09286 207.0
[M+H-H2O]+ 384.12696 193.4
[M+HCOO]- 446.12790 210.2
[M+CH3COO]- 460.14355 230.0
[M+Na-2H]- 422.10437 196.5
[M]+ 401.12915 199.9
[M]- 401.13025 199.9
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.