CID 44440910

Chembl394265

Structural Information

Molecular Formula
C33H36O10
SMILES
CC1(C2(CCC1(OC2=O)C(=O)O[C@H]3CCC4=C([C@H]3OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)C7=C(C=C4)C=CC(=O)O7)C)C
InChI
InChI=1S/C33H36O10/c1-28(2)30(5)13-15-32(28,42-24(30)35)26(37)39-19-11-9-17-7-8-18-10-12-20(34)40-22(18)21(17)23(19)41-27(38)33-16-14-31(6,25(36)43-33)29(33,3)4/h7-8,10,12,19,23H,9,11,13-16H2,1-6H3/t19-,23-,30?,31?,32?,33?/m0/s1
InChIKey
VMUDGKTVKWBAKM-OVKIXAJWSA-N
Compound name
[(9S,10R)-2-oxo-10-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-7,8,9,10-tetrahydrobenzo[h]chromen-9-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.23083 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.23811 218.8
[M+Na]+ 615.22005 228.3
[M-H]- 591.22355 230.4
[M+NH4]+ 610.26465 240.1
[M+K]+ 631.19399 227.4
[M+H-H2O]+ 575.22809 217.9
[M+HCOO]- 637.22903 224.3
[M+CH3COO]- 651.24468 227.5
[M+Na-2H]- 613.20550 219.2
[M]+ 592.23028 229.7
[M]- 592.23138 229.7
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.