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]+ 669.226876 255.0
[M+Na]+ 691.208818 258.4
[M-H]- 667.212324 258.1
[M+NH4]+ 686.253423 255.7
[M+K]+ 707.182758 256.2
[M+H-H2O]+ 651.216860 257.1
[M+HCOO]- 713.217801 249.3
[M+CH3COO]- 727.233451 263.3
[M+Na-2H]- 689.194266 250.2
[M]+ 668.21905142 275.3
[M]- 668.22014858 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.