CID 171990252

Neo-debromoaplysiatoxin g

Structural Information

Molecular Formula
C32H46O10
SMILES
C[C@H]1[C@@H]2C[C@]3([C@@]4(C[C@]([C@@](C4)(O3)CC(=O)O[C@H](CC(=O)O2)[C@@H](C)O)(C)O)C)O[C@@H]1[C@@H](C)CC[C@@H](C5=CC(=CC=C5)O)OC
InChI
InChI=1S/C32H46O10/c1-18(10-11-23(38-6)21-8-7-9-22(34)12-21)28-19(2)25-14-32(41-28)29(4)16-30(5,37)31(17-29,42-32)15-27(36)39-24(20(3)33)13-26(35)40-25/h7-9,12,18-20,23-25,28,33-34,37H,10-11,13-17H2,1-6H3/t18-,19-,20+,23-,24+,25-,28+,29+,30-,31+,32-/m0/s1
InChIKey
BRQVSSMCIBVYSN-LZWYFDEQSA-N
Compound name
(1S,2R,4S,5S,9R,13S,14S,15R)-4-hydroxy-9-[(1R)-1-hydroxyethyl]-15-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,4,14-trimethyl-8,12,16,19-tetraoxatetracyclo[11.3.1.11,5.12,5]nonadecane-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3091 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.31638 233.5
[M+Na]+ 613.29832 235.5
[M-H]- 589.30182 234.6
[M+NH4]+ 608.34292 241.3
[M+K]+ 629.27226 239.0
[M+H-H2O]+ 573.30636 235.2
[M+HCOO]- 635.30730 229.2
[M+CH3COO]- 649.32295 252.0
[M+Na-2H]- 611.28377 230.9
[M]+ 590.30855 237.1
[M]- 590.30965 237.1
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.