CID 453134

134568-31-3

Structural Information

Molecular Formula
C19H21NO4S
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)N)OC)O
InChI
InChI=1S/C19H21NO4S/c1-23-15-8-10-4-6-13(20)12-9-14(21)16(25-3)7-5-11(12)17(10)19(24-2)18(15)22/h5,7-9,13,22H,4,6,20H2,1-3H3/t13-/m0/s1
InChIKey
MOUSTTYMVHDBLZ-ZDUSSCGKSA-N
Compound name
(7S)-7-amino-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

359.11914 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 186.9
[M+Na]+ 382.10836 194.1
[M-H]- 358.11186 193.6
[M+NH4]+ 377.15296 199.4
[M+K]+ 398.08230 196.9
[M+H-H2O]+ 342.11640 184.1
[M+HCOO]- 404.11734 198.9
[M+CH3COO]- 418.13299 222.1
[M+Na-2H]- 380.09381 186.2
[M]+ 359.11859 186.8
[M]- 359.11969 186.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.