CID 6441669

Lenoremycin

Structural Information

Molecular Formula
C47H78O13
SMILES
C[C@@H]1CC[C@@H](O[C@@]12[C@H](C[C@@H](O2)[C@@H]3[C@H](C[C@H]([C@@](O3)(CO)O)C)C)C)[C@@]4(CC[C@@]5(O4)[C@@H]([C@@H](C[C@H](O5)[C@@H](C)/C=C(\C)/C(=O)[C@H](C)C[C@H](C)C(=O)O)O[C@H]6CC[C@@H]([C@H](O6)C)OC)C)C
InChI
InChI=1S/C47H78O13/c1-25(19-26(2)41(49)27(3)20-29(5)43(50)51)36-23-37(55-40-16-14-35(53-12)34(10)54-40)33(9)46(56-36)18-17-44(11,60-46)39-15-13-30(6)47(58-39)32(8)22-38(57-47)42-28(4)21-31(7)45(52,24-48)59-42/h19,25,27-40,42,48,52H,13-18,20-24H2,1-12H3,(H,50,51)/b26-19+/t25-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40-,42-,44-,45-,46+,47+/m0/s1
InChIKey
LQFPDTISEHAMNQ-JRSQRZRGSA-N
Compound name
(E,2S,4R,8S)-8-[(2S,5R,6R,7R,9S)-2-[(2R,4S,5R,6R,9R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-2,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

540
Patents

850.54425 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.55153 282.0
[M+Na]+ 873.53347 279.5
[M+NH4]+ 868.57807 280.6
[M+K]+ 889.50741 286.1
[M-H]- 849.53697 274.4
[M+Na-2H]- 871.51892 296.5
[M]+ 850.54370 279.2
[M]- 850.54480 279.2
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