CID 475706

(1s,3r)-5-[3-[4-[(1s,3r)-6,8-dihydroxy-1,2,3-trimethyl-3,4-dihydro-1h-isoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methyl-2-naphthyl]-4-hydroxy-5-methoxy-7-methyl-1-naphthyl]-1,2,3-trimethyl-3,4-dihydro-1h-isoquinoline-6,8-diol

Structural Information

Molecular Formula
C48H52N2O8
SMILES
C[C@@H]1CC2=C(C(=CC(=C2[C@@H](N1C)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8C[C@H](N([C@H](C8=C(C=C7O)O)C)C)C)O
InChI
InChI=1S/C48H52N2O8/c1-21-11-27-29(43-33-15-23(3)49(7)25(5)41(33)35(51)19-37(43)53)17-31(47(55)45(27)39(13-21)57-9)32-18-30(28-12-22(2)14-40(58-10)46(28)48(32)56)44-34-16-24(4)50(8)26(6)42(34)36(52)20-38(44)54/h11-14,17-20,23-26,51-56H,15-16H2,1-10H3/t23-,24-,25+,26+/m1/s1
InChIKey
JCDWHORNMUJTOW-XPGKHFPBSA-N
Compound name
(1S,3R)-5-[3-[4-[(1S,3R)-6,8-dihydroxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.3724 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.37968 269.4
[M+Na]+ 807.36162 282.6
[M-H]- 783.36512 268.0
[M+NH4]+ 802.40622 274.1
[M+K]+ 823.33556 265.2
[M+H-H2O]+ 767.36966 256.4
[M+HCOO]- 829.37060 275.3
[M+CH3COO]- 843.38625 278.3
[M+Na-2H]- 805.34707 288.5
[M]+ 784.37185 298.2
[M]- 784.37295 298.2
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.