CID 476069

Chembl330107

Structural Information

Molecular Formula
C36H42O9
SMILES
CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CC8CC(C6)CC(C8)C7
InChI
InChI=1S/C36H42O9/c1-18-11-24(37)41-26-22(18)7-8-23-25(26)27(42-30(39)35-15-19-12-20(16-35)14-21(13-19)17-35)28(32(2,3)44-23)43-31(40)36-10-9-34(6,29(38)45-36)33(36,4)5/h7-8,11,19-21,27-28H,9-10,12-17H2,1-6H3/t19?,20?,21?,27-,28-,34?,35?,36?/m1/s1
InChIKey
YPDOERUDNPCRTK-PNPKSGTQSA-N
Compound name
[(9R,10R)-10-(adamantane-1-carbonyloxy)-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]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

618.2829 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.29018 217.5
[M+Na]+ 641.27212 219.4
[M-H]- 617.27562 219.1
[M+NH4]+ 636.31672 233.9
[M+K]+ 657.24606 218.3
[M+H-H2O]+ 601.28016 203.9
[M+HCOO]- 663.28110 207.6
[M+CH3COO]- 677.29675 220.1
[M+Na-2H]- 639.25757 218.7
[M]+ 618.28235 224.5
[M]- 618.28345 224.5
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.