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

literature stripe

Patent stripe

patents stripe