CID 44440913

Chembl398037

Structural Information

Molecular Formula
C36H42O10
SMILES
CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(C3)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C36H42O10/c1-18-16-21(37)42-23-20(18)11-10-19-17-30(2,3)25(44-29(41)36-15-13-34(9,27(39)46-36)32(36,6)7)24(22(19)23)43-28(40)35-14-12-33(8,26(38)45-35)31(35,4)5/h10-11,16,24-25H,12-15,17H2,1-9H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKey
CYSPZOHGZTVIJM-YVGZAEJESA-N
Compound name
[(9S,10R)-4,8,8-trimethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydro-7H-benzo[h]chromen-10-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

634.2778 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.28508 221.7
[M+Na]+ 657.26702 232.6
[M-H]- 633.27052 233.3
[M+NH4]+ 652.31162 243.6
[M+K]+ 673.24096 231.6
[M+H-H2O]+ 617.27506 221.7
[M+HCOO]- 679.27600 226.2
[M+CH3COO]- 693.29165 230.6
[M+Na-2H]- 655.25247 222.6
[M]+ 634.27725 235.0
[M]- 634.27835 235.0
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.