CID 475844

(1s,3s)-5-[3-[4-[(1s,3s)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-6-methyl-2-naphthyl]-4-hydroxy-7-methyl-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

Structural Information

Molecular Formula
C44H44N2O6
SMILES
C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4)C)O)C5=C(C6=C(C=C(C=C6)C)C(=C5)C7=C8C[C@@H](N[C@H](C8=C(C=C7O)O)C)C)O
InChI
InChI=1S/C44H44N2O6/c1-19-7-9-25-27(11-19)29(41-33-13-21(3)45-23(5)39(33)35(47)17-37(41)49)15-31(43(25)51)32-16-30(28-12-20(2)8-10-26(28)44(32)52)42-34-14-22(4)46-24(6)40(34)36(48)18-38(42)50/h7-12,15-18,21-24,45-52H,13-14H2,1-6H3/t21-,22-,23-,24-/m0/s1
InChIKey
NOPVSRASUGJRCO-ZJZGAYNASA-N
Compound name
(1S,3S)-5-[3-[4-[(1S,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-6-methylnaphthalen-2-yl]-4-hydroxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.31995 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.32723 281.2
[M+Na]+ 719.30917 286.1
[M-H]- 695.31267 284.9
[M+NH4]+ 714.35377 275.8
[M+K]+ 735.28311 279.2
[M+H-H2O]+ 679.31721 266.2
[M+HCOO]- 741.31815 275.6
[M+CH3COO]- 755.33380 279.8
[M+Na-2H]- 717.29462 266.0
[M]+ 696.31940 277.8
[M]- 696.32050 277.8
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.