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

1
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

patents stripe