CID 84056

55340-60-8

Structural Information

Molecular Formula
C22H25NO6S
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)CO)OC)OC
InChI
InChI=1S/C22H25NO6S/c1-27-17-9-12-5-7-15(23-19(26)11-24)14-10-16(25)18(30-4)8-6-13(14)20(12)22(29-3)21(17)28-2/h6,8-10,15,24H,5,7,11H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKey
FERWCDLDSFOGIE-HNNXBMFYSA-N
Compound name
2-hydroxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-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

431.14026 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14754 200.4
[M+Na]+ 454.12948 205.8
[M+NH4]+ 449.17408 203.8
[M+K]+ 470.10342 202.0
[M-H]- 430.13298 200.9
[M+Na-2H]- 452.11493 200.7
[M]+ 431.13971 201.6
[M]- 431.14081 201.6
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.