CID 22297571

(1r,5s,7s,8s,11r,12s,13r)-5-[(3e,5e)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2s,3s,4r,5r,6r)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

Structural Information

Molecular Formula
C30H49BrO10
SMILES
C[C@H]1CC[C@@H]2[C@H]([C@@H](C[C@@](O2)(CC(=O)O[C@@](C[C@@H]1O)(C)CC/C=C/C=C/Br)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC)OC)O)C
InChI
InChI=1S/C30H49BrO10/c1-18-11-12-22-19(2)23(39-28-25(34)27(37-6)26(36-5)20(3)38-28)16-30(35,40-22)17-24(33)41-29(4,15-21(18)32)13-9-7-8-10-14-31/h7-8,10,14,18-23,25-28,32,34-35H,9,11-13,15-17H2,1-6H3/b8-7+,14-10+/t18-,19+,20+,21-,22+,23+,25-,26+,27+,28+,29-,30+/m0/s1
InChIKey
IFLWJWSXKDLJIN-OXMFKBHNSA-N
Compound name
(1R,5S,7S,8S,11R,12S,13R)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2509 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.25818 245.7
[M+Na]+ 671.24012 248.9
[M-H]- 647.24362 247.5
[M+NH4]+ 666.28472 248.1
[M+K]+ 687.21406 243.0
[M+H-H2O]+ 631.24816 248.8
[M+HCOO]- 693.24910 242.6
[M+CH3COO]- 707.26475 254.6
[M+Na-2H]- 669.22557 241.1
[M]+ 648.25035 263.3
[M]- 648.25145 263.3
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.