CID 6116250

157606-35-4

Structural Information

Molecular Formula
C59H78O13
SMILES
CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC8=C9C=CC=CC9=CC1=CC=CC=C18)O)O)C)O)O
InChI
InChI=1S/C59H78O13/c1-35-29-49(70-59(32-35)50(61)20-19-43(69-59)33-56(6,64)55(63)65-34-46-44-15-9-7-13-40(44)31-41-14-8-10-16-45(41)46)36(2)17-18-42-22-26-58(68-42)27-23-48-54(72-58)51(62)39(5)53(67-48)47(60)30-38(4)52-37(3)21-25-57(71-52)24-11-12-28-66-57/h7-10,13-18,31-32,36-38,42-43,47-54,60-62,64H,5,11-12,19-30,33-34H2,1-4,6H3/b18-17+
InChIKey
CYUMRMFBSVYOTM-ISLYRVAYSA-N
Compound name
anthracen-9-ylmethyl 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.54425 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.55153 313.8
[M+Na]+ 1017.5335 314.0
[M-H]- 993.53697 313.8
[M+NH4]+ 1012.5781 315.7
[M+K]+ 1033.5074 313.8
[M+H-H2O]+ 977.54151 308.0
[M+HCOO]- 1039.5425 315.9
[M+CH3COO]- 1053.5581 317.8
[M+Na-2H]- 1015.5189 337.0
[M]+ 994.54370 335.0
[M]- 994.54480 335.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.