CID 21672114

Aplysiatoxin

Structural Information

Molecular Formula
C32H47BrO10
SMILES
C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C
InChI
InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1
InChIKey
RHJPBGWFGOAEID-BEDNPZBZSA-N
Compound name
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

77
References

931
Patents

670.2352 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.24248 251.6
[M+Na]+ 693.22442 254.6
[M-H]- 669.22792 254.1
[M+NH4]+ 688.26902 254.0
[M+K]+ 709.19836 252.8
[M+H-H2O]+ 653.23246 254.6
[M+HCOO]- 715.23340 244.8
[M+CH3COO]- 729.24905 261.8
[M+Na-2H]- 691.20987 248.4
[M]+ 670.23465 271.0
[M]- 670.23575 271.0
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

patents stripe