CID 170988596

Neo-debromoaplysiatoxin c

Structural Information

Molecular Formula
C32H44O9
SMILES
C[C@H]1CC(=O)/C(=C(\CC(C(=O)O[C@@H]1[C@@H](C)CC[C@@H](C2=CC(=CC=C2)O)OC)(C)C)/C)/CC(=O)O[C@@H]3CC(=O)O[C@@H]3C
InChI
InChI=1S/C32H44O9/c1-18(11-12-26(38-7)22-9-8-10-23(33)14-22)30-19(2)13-25(34)24(20(3)17-32(5,6)31(37)41-30)15-28(35)40-27-16-29(36)39-21(27)4/h8-10,14,18-19,21,26-27,30,33H,11-13,15-17H2,1-7H3/b24-20-/t18-,19-,21+,26-,27+,30+/m0/s1
InChIKey
KWVMLAXUZXNQSG-QCSCKDOWSA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] 2-[(2R,3S,6Z)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,7,9,9-tetramethyl-5,10-dioxo-2,3,4,8-tetrahydrooxecin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2985 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.30578 229.7
[M+Na]+ 595.28772 232.8
[M-H]- 571.29122 236.4
[M+NH4]+ 590.33232 231.7
[M+K]+ 611.26166 234.2
[M+H-H2O]+ 555.29576 227.2
[M+HCOO]- 617.29670 238.6
[M+CH3COO]- 631.31235 254.7
[M+Na-2H]- 593.27317 219.5
[M]+ 572.29795 233.7
[M]- 572.29905 233.7
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.