CID 10447583

(5ar,11cs)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one

Structural Information

Molecular Formula
C17H19NO4
SMILES
CN1CCC2=CC[C@@H]3C([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC
InChI
InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15?,16-/m1/s1
InChIKey
VLDOBKJPRUQEEC-YAELJHOLSA-N
Compound name
(5aR,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 167.9
[M+Na]+ 324.12062 176.7
[M-H]- 300.12412 172.2
[M+NH4]+ 319.16522 185.1
[M+K]+ 340.09456 173.3
[M+H-H2O]+ 284.12866 161.3
[M+HCOO]- 346.12960 181.0
[M+CH3COO]- 360.14525 178.9
[M+Na-2H]- 322.10607 170.4
[M]+ 301.13085 168.5
[M]- 301.13195 168.5
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.