CID 127180

Octacyclomycin

Structural Information

Molecular Formula
C52H88O19
SMILES
CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC7CCC(C(O7)C)OC)OC)C)O)C)C)OC8CCC(C(O8)C)OC)(CO)O)C
InChI
InChI=1S/C52H88O19/c1-26-21-27(2)52(58,25-53)69-42(26)36-22-37(64-40-15-13-34(59-10)31(6)62-40)47(65-36)49(9)18-17-38(67-49)48(8)19-20-50(71-48)23-33(54)28(3)43(68-50)29(4)44-46(61-12)45(30(5)51(57,70-44)24-39(55)56)66-41-16-14-35(60-11)32(7)63-41/h26-38,40-47,53-54,57-58H,13-25H2,1-12H3,(H,55,56)
InChIKey
KNFNZSMXPGQAER-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-6-[1-[7-hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3-methyloxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1016.592 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5993 295.7
[M+Na]+ 1039.5812 294.5
[M-H]- 1015.5847 297.2
[M+NH4]+ 1034.6258 297.4
[M+K]+ 1055.5552 299.6
[M+H-H2O]+ 999.58926 296.8
[M+HCOO]- 1061.5902 297.8
[M+CH3COO]- 1075.6059 300.2
[M+Na-2H]- 1037.5667 320.4
[M]+ 1016.5915 301.2
[M]- 1016.5925 301.2
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

No patent data available for this compound.