CID 155802364

Anhydroaplysiatoxin

Structural Information

Molecular Formula
C33H48O9
SMILES
CC[C@H]([C@H]1CC(=O)O[C@@H]2C[C@@]3(C(CC(=C(O3)CC(=O)O1)C)(C)C)O[C@H]([C@H]2C)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)O
InChI
InChI=1S/C33H48O9/c1-8-24(35)27-16-30(37)40-28-18-33(32(5,6)17-20(3)26(41-33)15-29(36)39-27)42-31(21(28)4)19(2)12-13-25(38-7)22-10-9-11-23(34)14-22/h9-11,14,19,21,24-25,27-28,31,34-35H,8,12-13,15-18H2,1-7H3/t19-,21-,24+,25-,27+,28+,31-,33-/m0/s1
InChIKey
UUUOCJHEVCFLAY-LZSCGKFDSA-N
Compound name
(1R,3S,4S,5R,9R)-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-9-[(1R)-1-hydroxypropyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.32983 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33711 246.7
[M+Na]+ 611.31905 247.9
[M-H]- 587.32255 248.5
[M+NH4]+ 606.36365 246.8
[M+K]+ 627.29299 252.0
[M+H-H2O]+ 571.32709 242.6
[M+HCOO]- 633.32803 243.7
[M+CH3COO]- 647.34368 258.0
[M+Na-2H]- 609.30450 241.9
[M]+ 588.32928 249.1
[M]- 588.33038 249.1
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.