CID 156581144

3-methoxyaplysiatoxin

Structural Information

Molecular Formula
C33H49BrO10
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)OC)[C@@H](C)O)(C)C
InChI
InChI=1S/C33H49BrO10/c1-18(9-12-25(39-7)23-13-22(36)10-11-24(23)34)30-20(3)27-16-33(43-30)31(5,6)15-19(2)32(40-8,44-33)17-29(38)41-26(21(4)35)14-28(37)42-27/h10-11,13,18-21,25-27,30,35-36H,9,12,14-17H2,1-8H3/t18-,19+,20-,21+,25-,26+,27-,30+,32-,33-/m0/s1
InChIKey
UXOISVYMJRJIJA-OBDIUVDCSA-N
Compound name
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-[(1R)-1-hydroxyethyl]-13-methoxy-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
1
Annotation Hits

0
References

0
Patents

684.2509 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.25818 253.7
[M+Na]+ 707.24012 256.8
[M-H]- 683.24362 257.3
[M+NH4]+ 702.28472 256.2
[M+K]+ 723.21406 255.5
[M+H-H2O]+ 667.24816 256.5
[M+HCOO]- 729.24910 248.0
[M+CH3COO]- 743.26475 265.7
[M+Na-2H]- 705.22557 250.6
[M]+ 684.25035 274.9
[M]- 684.25145 274.9
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.