CID 171990269

(1r,3r,4s,5s,9r)-3-[(2s,5s)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-12-hydroxy-9-[(1r)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione

Structural Information

Molecular Formula
C32H45BrO10
SMILES
C[C@H]1[C@@H]2C[C@@]3(C(CC(=C(O3)C(C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)O)C)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC
InChI
InChI=1S/C32H45BrO10/c1-16(8-11-23(39-7)21-12-20(35)9-10-22(21)33)28-18(3)25-15-32(42-28)31(5,6)14-17(2)29(43-32)27(37)30(38)41-24(19(4)34)13-26(36)40-25/h9-10,12,16,18-19,23-25,27-28,34-35,37H,8,11,13-15H2,1-7H3/t16-,18-,19+,23-,24+,25-,27?,28+,32+/m0/s1
InChIKey
DPPGOCHFFSGODO-MMNZYHKXSA-N
Compound name
(1R,3R,4S,5S,9R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-12-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.2196 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.22688 255.0
[M+Na]+ 691.20882 258.4
[M-H]- 667.21232 258.1
[M+NH4]+ 686.25342 255.7
[M+K]+ 707.18276 256.2
[M+H-H2O]+ 651.21686 257.1
[M+HCOO]- 713.21780 249.3
[M+CH3COO]- 727.23345 263.3
[M+Na-2H]- 689.19427 250.2
[M]+ 668.21905 275.3
[M]- 668.22015 275.3
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.