CID 58988

6-benzyl-1,2,10-trimethoxy-6a-alpha-noraporphin-9-ol hydrochloride

Structural Information

Molecular Formula
C26H27NO4
SMILES
COC1=C(C2=C3[C@H](CC4=C2C(=C(C=C4)O)OC)N(CCC3=C1)CC5=CC=CC=C5)OC
InChI
InChI=1S/C26H27NO4/c1-29-21-14-18-11-12-27(15-16-7-5-4-6-8-16)19-13-17-9-10-20(28)25(30-2)23(17)24(22(18)19)26(21)31-3/h4-10,14,19,28H,11-13,15H2,1-3H3/t19-/m0/s1
InChIKey
XZDIEJMIMGICIG-IBGZPJMESA-N
Compound name
(6aS)-6-benzyl-1,2,11-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.194 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20128 203.7
[M+Na]+ 440.18322 210.3
[M-H]- 416.18672 208.9
[M+NH4]+ 435.22782 214.9
[M+K]+ 456.15716 204.9
[M+H-H2O]+ 400.19126 192.2
[M+HCOO]- 462.19220 215.7
[M+CH3COO]- 476.20785 211.5
[M+Na-2H]- 438.16867 206.2
[M]+ 417.19345 206.8
[M]- 417.19455 206.8
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.