CID 146683880

Neo-debromoaplysiatoxin a

Structural Information

Molecular Formula
C32H46O10
SMILES
C[C@H]1[C@@H]2C[C@@]3([C@H](C(=O)[C@](CC3(C)C)(C)O)C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)O[C@@H]1[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC
InChI
InChI=1S/C32H46O10/c1-17(11-12-22(39-7)20-9-8-10-21(34)13-20)27-18(2)24-15-32(42-27)26(28(36)31(6,38)16-30(32,4)5)29(37)41-23(19(3)33)14-25(35)40-24/h8-10,13,17-19,22-24,26-27,33-34,38H,11-12,14-16H2,1-7H3/t17-,18-,19+,22-,23+,24-,26+,27+,31+,32-/m0/s1
InChIKey
MDZUICXVWBXOLO-ZNCFBNBISA-N
Compound name
(1S,4R,6R,9R,13S,14S,15R)-4-hydroxy-9-[(1R)-1-hydroxyethyl]-15-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,14-tetramethyl-8,12,16-trioxatricyclo[11.3.1.01,6]heptadecane-5,7,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3091 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.31638 238.5
[M+Na]+ 613.29832 240.8
[M-H]- 589.30182 239.5
[M+NH4]+ 608.34292 241.0
[M+K]+ 629.27226 244.7
[M+H-H2O]+ 573.30636 235.9
[M+HCOO]- 635.30730 235.4
[M+CH3COO]- 649.32295 257.3
[M+Na-2H]- 611.28377 234.3
[M]+ 590.30855 239.8
[M]- 590.30965 239.8
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.