CID 6475324

Nigericin, 3,7-deepoxy-2,3-didehydro-7-hydroxy

Structural Information

Molecular Formula
C47H80O12
SMILES
C[C@H]1CC[C@@H](O[C@H]1CC(CCC(C)/C=C(\C)/C(=O)O)O)C[C@@H]2C[C@H]([C@H](C3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC
InChI
InChI=1S/C47H80O12/c1-26(18-30(5)43(50)51)12-14-34(49)21-37-27(2)13-15-35(54-37)22-36-23-38(53-11)33(8)47(56-36)32(7)24-45(10,59-47)40-16-17-44(9,57-40)42-29(4)20-39(55-42)41-28(3)19-31(6)46(52,25-48)58-41/h18,26-29,31-42,48-49,52H,12-17,19-25H2,1-11H3,(H,50,51)/b30-18+/t26?,27-,28-,29-,31+,32+,33+,34?,35+,36+,37-,38+,39+,40+,41-,42+,44-,45-,46-,47?/m0/s1
InChIKey
HPLYXQOGYFQSDM-KLVSHUJRSA-N
Compound name
(E)-7-hydroxy-8-[(2S,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]-2,4-dimethyloct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.565 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.57228 273.6
[M+Na]+ 859.55422 273.8
[M-H]- 835.55772 276.2
[M+NH4]+ 854.59882 275.8
[M+K]+ 875.52816 277.9
[M+H-H2O]+ 819.56226 268.6
[M+HCOO]- 881.56320 276.7
[M+CH3COO]- 895.57885 279.7
[M+Na-2H]- 857.53967 296.7
[M]+ 836.56445 283.1
[M]- 836.56555 283.1
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.