CID 35776

Desoxynigericin

Structural Information

Molecular Formula
C40H68O10
SMILES
C[C@H]1CC[C@@H](OC1C(C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(C)O)C)C)C)C)C)OC
InChI
InChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(44-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-31(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41,42)/t21-,22-,23-,24+,25?,26?,27+,28+,29+,30+,31+,32?,33?,34-,35?,37?,38?,39-,40+/m0/s1
InChIKey
ZITSQIZMRMDQLE-RHQSYKMPSA-N
Compound name
2-[(3S,6R)-6-[[(5R,6R,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

12
Patents

708.48126 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.48854 254.7
[M+Na]+ 731.47048 255.7
[M-H]- 707.47398 255.9
[M+NH4]+ 726.51508 256.7
[M+K]+ 747.44442 259.9
[M+H-H2O]+ 691.47852 250.4
[M+HCOO]- 753.47946 258.1
[M+CH3COO]- 767.49511 282.0
[M+Na-2H]- 729.45593 275.9
[M]+ 708.48071 260.6
[M]- 708.48181 260.6
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