CID 170988952

Neo-aplysiatoxin a

Structural Information

Molecular Formula
C32H45BrO10
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=C(C=CC(=C4)O)Br)OC
InChI
InChI=1S/C32H45BrO10/c1-16(8-11-22(40-7)20-12-19(35)9-10-21(20)33)27-17(2)24-14-32(43-27)26(28(37)31(6,39)15-30(32,4)5)29(38)42-23(18(3)34)13-25(36)41-24/h9-10,12,16-18,22-24,26-27,34-35,39H,8,11,13-15H2,1-7H3/t16-,17-,18+,22-,23+,24-,26+,27+,31+,32-/m0/s1
InChIKey
SAPRWMYGWDIXFY-ZKQJJMTASA-N
Compound name
(1S,4R,6R,9R,13S,14S,15R)-15-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-4-hydroxy-9-[(1R)-1-hydroxyethyl]-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

668.2196 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.22688 245.2
[M+Na]+ 691.20882 249.3
[M-H]- 667.21232 248.3
[M+NH4]+ 686.25342 248.7
[M+K]+ 707.18276 246.1
[M+H-H2O]+ 651.21686 248.4
[M+HCOO]- 713.21780 240.6
[M+CH3COO]- 727.23345 263.0
[M+Na-2H]- 689.19427 241.2
[M]+ 668.21905 264.6
[M]- 668.22015 264.6
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.