CID 469820

2-(2',4-dihydroxy-1',1',4'a,6'-tetramethyl-7-oxo-spiro[5,6-dihydro-3h-cyclopenta[f]benzofuran-2,5'-decalin]-6-yl)-6-(2',4-dihydroxy-1',1',4'a,6'-tetramethyl-7-oxo-spiro[3,5-dihydrofuro[2,3-f]isoindole-2,5'-decalin]-6-yl)hexanoic acid

Structural Information

Molecular Formula
C53H71NO10
SMILES
CC1CCC2C(C(CCC2(C13CC4=C(O3)C=C5C(=C4O)CC(C5=O)C(CCCCN6CC7=C(C8=C(C=C7C6=O)OC9(C8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C(=O)O)C)O)(C)C
InChI
InChI=1S/C53H71NO10/c1-27-12-14-39-48(3,4)41(55)16-18-50(39,7)52(27)24-34-37(63-52)22-32-31(44(34)58)21-30(43(32)57)29(47(61)62)11-9-10-20-54-26-36-33(46(54)60)23-38-35(45(36)59)25-53(64-38)28(2)13-15-40-49(5,6)42(56)17-19-51(40,53)8/h22-23,27-30,39-42,55-56,58-59H,9-21,24-26H2,1-8H3,(H,61,62)
InChIKey
OOIOZWJEERHNQN-UHFFFAOYSA-N
Compound name
2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-7'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-5,6-dihydro-3H-cyclopenta[f][1]benzofuran]-6'-yl)-6-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-7'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,5-dihydrofuro[2,3-f]isoindole]-6'-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

881.5078 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.51508 315.7
[M+Na]+ 904.49702 321.5
[M-H]- 880.50052 317.4
[M+NH4]+ 899.54162 318.6
[M+K]+ 920.47096 321.0
[M+H-H2O]+ 864.50506 305.1
[M+HCOO]- 926.50600 318.6
[M+CH3COO]- 940.52165 320.4
[M+Na-2H]- 902.48247 321.7
[M]+ 881.50725 327.6
[M]- 881.50835 327.6
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

No patent data available for this compound.