CID 6442058

Leuseramycin

Structural Information

Molecular Formula
C47H78O13
SMILES
CC1CC(C(OC1C2CC(C3(O2)C(C(CC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)/C=C(\C)/C(=O)C(C)CC(C)C(=O)O)C)O)C)OC6CCC(C(O6)C)OC)C)C)(C)O)C
InChI
InChI=1S/C47H78O13/c1-24(40(49)25(2)19-28(5)43(50)51)18-26(3)41-31(8)34(48)23-46(59-41)17-16-44(11,60-46)38-22-36(55-39-15-14-35(53-13)33(10)54-39)32(9)47(57-38)30(7)21-37(56-47)42-27(4)20-29(6)45(12,52)58-42/h18,25-39,41-42,48,52H,14-17,19-23H2,1-13H3,(H,50,51)/b24-18+
InChIKey
ALQNAINCHNBUOD-HKOYGPOVSA-N
Compound name
(E)-8-[7-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-(5-methoxy-6-methyloxan-2-yl)oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-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

1
References

27
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 281.4
[M+Na]+ 873.53347 278.8
[M+NH4]+ 868.57807 279.9
[M+K]+ 889.50741 285.7
[M-H]- 849.53697 273.8
[M+Na-2H]- 871.51892 296.1
[M]+ 850.54370 278.6
[M]- 850.54480 278.6
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