CID 464516

Nsc670697

Structural Information

Molecular Formula
C42H40N2O6
SMILES
C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=CC(=C(C4=CC=CC=C43)O)C5=C(C6=CC=CC=C6C(=C5)C7=C8C[C@H](N[C@@H](C8=C(C=C7O)O)C)C)O
InChI
InChI=1S/C42H40N2O6/c1-19-13-31-37(21(3)43-19)33(45)17-35(47)39(31)27-15-29(41(49)25-11-7-5-9-23(25)27)30-16-28(24-10-6-8-12-26(24)42(30)50)40-32-14-20(2)44-22(4)38(32)34(46)18-36(40)48/h5-12,15-22,43-50H,13-14H2,1-4H3/t19-,20-,21-,22-/m1/s1
InChIKey
RNKMNMBJVIKABV-GXRSIYKFSA-N
Compound name
(1R,3R)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxynaphthalen-2-yl]-4-hydroxynaphthalen-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

668.28864 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29592 269.0
[M+Na]+ 691.27786 273.5
[M-H]- 667.28136 272.5
[M+NH4]+ 686.32246 264.3
[M+K]+ 707.25180 266.2
[M+H-H2O]+ 651.28590 254.1
[M+HCOO]- 713.28684 264.4
[M+CH3COO]- 727.30249 268.2
[M+Na-2H]- 689.26331 262.5
[M]+ 668.28809 264.3
[M]- 668.28919 264.3
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.