CID 139354596

Schembl21205458

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1CN2CC3=C(C[C@H]2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O
InChI
InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2/t13-/m0/s1
InChIKey
TVKAUFJQMRSZFH-ZDUSSCGKSA-N
Compound name
(13aS)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

299.11575 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 166.4
[M+Na]+ 322.10497 174.4
[M-H]- 298.10847 166.2
[M+NH4]+ 317.14957 181.0
[M+K]+ 338.07891 168.5
[M+H-H2O]+ 282.11301 159.3
[M+HCOO]- 344.11395 176.3
[M+CH3COO]- 358.12960 175.5
[M+Na-2H]- 320.09042 171.1
[M]+ 299.11520 162.6
[M]- 299.11630 162.6
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

patents stripe