CID 13373170

(-)-stb 52

Structural Information

Molecular Formula
C27H27NO4
SMILES
COC1=C(C=C2CN3CCC4=C(C3CC2=C1)C=CC(=C4)OC(=O)CC5=CC=CC=C5)OC
InChI
InChI=1S/C27H27NO4/c1-30-25-15-20-14-24-23-9-8-22(32-27(29)12-18-6-4-3-5-7-18)13-19(23)10-11-28(24)17-21(20)16-26(25)31-2/h3-9,13,15-16,24H,10-12,14,17H2,1-2H3
InChIKey
VJTLSQQKCDNRKJ-UHFFFAOYSA-N
Compound name
(10,11-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.194 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20128 204.9
[M+Na]+ 452.18322 209.8
[M-H]- 428.18672 211.1
[M+NH4]+ 447.22782 215.2
[M+K]+ 468.15716 204.4
[M+H-H2O]+ 412.19126 192.6
[M+HCOO]- 474.19220 217.2
[M+CH3COO]- 488.20785 212.1
[M+Na-2H]- 450.16867 207.1
[M]+ 429.19345 205.9
[M]- 429.19455 205.9
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

patents stripe