CID 70678798

Oceanalin a

Structural Information

Molecular Formula
C41H72N2O9
SMILES
C[C@H]([C@@H](CCCCCCCCCCCC/C=C/C(CCCCCCCC1C2=CC(=C(C=C2CCN1)O)O)OC)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)N
InChI
InChI=1S/C41H72N2O9/c1-29(42)36(51-41-40(49)39(48)38(47)37(28-44)52-41)23-19-15-10-8-6-4-3-5-7-9-12-16-20-31(50-2)21-17-13-11-14-18-22-33-32-27-35(46)34(45)26-30(32)24-25-43-33/h16,20,26-27,29,31,33,36-41,43-49H,3-15,17-19,21-25,28,42H2,1-2H3/b20-16+/t29-,31?,33?,36-,37-,38+,39+,40-,41-/m1/s1
InChIKey
HIPXPNHGBRGNFB-WWQAAKFXSA-N
Compound name
(2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-25-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-18-methoxypentacos-16-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.5238 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.53108 283.6
[M+Na]+ 759.51302 274.1
[M-H]- 735.51652 275.4
[M+NH4]+ 754.55762 273.2
[M+K]+ 775.48696 270.6
[M+H-H2O]+ 719.52106 272.7
[M+HCOO]- 781.52200 277.4
[M+CH3COO]- 795.53765 283.3
[M+Na-2H]- 757.49847 268.5
[M]+ 736.52325 283.6
[M]- 736.52435 283.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.