CID 46939689

18e-lyngbyaloside c

Structural Information

Molecular Formula
C30H49BrO10
SMILES
C[C@@H]1CC[C@H]2C[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)OC
InChI
InChI=1S/C30H49BrO10/c1-19-11-12-21-15-22(39-28-27(37-6)26(36-5)25(35-4)20(2)38-28)16-30(34,40-21)18-24(33)41-29(3,17-23(19)32)13-9-7-8-10-14-31/h7-8,10,14,19-23,25-28,32,34H,9,11-13,15-18H2,1-6H3/b8-7+,14-10+/t19-,20+,21+,22-,23-,25+,26-,27-,28+,29-,30+/m1/s1
InChIKey
CKTXZFBKOQGTIC-XPFUENKGSA-N
Compound name
(1S,5R,7R,8R,11S,13R)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-5,8-dimethyl-13-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

648.2509 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.25818 244.5
[M+Na]+ 671.24012 247.4
[M-H]- 647.24362 247.2
[M+NH4]+ 666.28472 247.2
[M+K]+ 687.21406 242.1
[M+H-H2O]+ 631.24816 247.2
[M+HCOO]- 693.24910 242.9
[M+CH3COO]- 707.26475 254.8
[M+Na-2H]- 669.22557 240.8
[M]+ 648.25035 263.2
[M]- 648.25145 263.2
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