CID 73280

Nigericin, (28s)-

Structural Information

Molecular Formula
C41H70O10
SMILES
C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)C)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/C41H70O10/c1-22-12-13-30(46-35(22)27(6)29(8)43)18-31-19-32(45-11)28(7)41(48-31)26(5)20-39(10,51-41)34-14-15-38(9,49-34)37-24(3)17-33(47-37)36-23(2)16-25(4)40(44,21-42)50-36/h22-28,30-37,42,44H,12-21H2,1-11H3/t22-,23-,24-,25-,26+,27-,28+,30+,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41?/m0/s1
InChIKey
MLKLDZRMDWHDHH-BSKDZVIVSA-N
Compound name
(3R)-3-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S,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]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.4969 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.50418 256.9
[M+Na]+ 745.48612 258.0
[M-H]- 721.48962 258.2
[M+NH4]+ 740.53072 259.0
[M+K]+ 761.46006 262.0
[M+H-H2O]+ 705.49416 252.5
[M+HCOO]- 767.49510 260.3
[M+CH3COO]- 781.51075 284.5
[M+Na-2H]- 743.47157 278.3
[M]+ 722.49635 262.9
[M]- 722.49745 262.9
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.