CID 171120740

Oceanalin b

Structural Information

Molecular Formula
C40H70N2O9
SMILES
C[C@H]([C@@H](CCCCCCCCCCCC/C=C/C(CCCCCCC[C@@H]1C2=CC(=C(C=C2CCN1)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)N
InChI
InChI=1S/C40H70N2O9/c1-28(41)35(50-40-39(49)38(48)37(47)36(27-43)51-40)22-18-14-9-7-5-3-2-4-6-8-11-15-19-30(44)20-16-12-10-13-17-21-32-31-26-34(46)33(45)25-29(31)23-24-42-32/h15,19,25-26,28,30,32,35-40,42-49H,2-14,16-18,20-24,27,41H2,1H3/b19-15+/t28-,30?,32-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKey
FAPSJJQHGLKKCV-JORZLEFTSA-N
Compound name
(2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-25-[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-18-hydroxypentacos-16-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.5081 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.51538 279.0
[M+Na]+ 745.49732 269.6
[M-H]- 721.50082 269.7
[M+NH4]+ 740.54192 268.5
[M+K]+ 761.47126 265.7
[M+H-H2O]+ 705.50536 268.6
[M+HCOO]- 767.50630 271.7
[M+CH3COO]- 781.52195 279.1
[M+Na-2H]- 743.48277 283.9
[M]+ 722.50755 277.0
[M]- 722.50865 277.0
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.