CID 171990325

Neo-debromoaplysiatoxin h

Structural Information

Molecular Formula
C32H44O9
SMILES
C[C@H]1C=C[C@]2(C(C[C@](O2)(C)C(=O)CC(=O)O[C@@H]3CC(=O)O[C@@H]3C)(C)C)O[C@@H]1[C@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC
InChI
InChI=1S/C32H44O9/c1-19(11-12-24(37-7)22-9-8-10-23(33)15-22)29-20(2)13-14-32(40-29)30(4,5)18-31(6,41-32)26(34)17-28(36)39-25-16-27(35)38-21(25)3/h8-10,13-15,19-21,24-25,29,33H,11-12,16-18H2,1-7H3/t19-,20+,21-,24+,25-,29-,31-,32+/m1/s1
InChIKey
IYYNKEYDJKVMFS-DNOZBTNPSA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] 3-[(2R,5S,8S,9R)-9-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,4,4,8-tetramethyl-1,10-dioxaspiro[4.5]dec-6-en-2-yl]-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2985 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.30578 231.4
[M+Na]+ 595.28772 233.7
[M-H]- 571.29122 242.6
[M+NH4]+ 590.33232 239.8
[M+K]+ 611.26166 236.5
[M+H-H2O]+ 555.29576 228.1
[M+HCOO]- 617.29670 238.9
[M+CH3COO]- 631.31235 254.1
[M+Na-2H]- 593.27317 225.0
[M]+ 572.29795 237.8
[M]- 572.29905 237.8
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.