CID 5273529

Chembl364099

Structural Information

Molecular Formula
C33H36O11
SMILES
CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](CO3)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C33H36O11/c1-16-14-20(34)41-22-17(16)8-9-18-21(22)23(42-27(38)33-13-11-31(7,25(36)44-33)29(33,4)5)19(15-39-18)40-26(37)32-12-10-30(6,24(35)43-32)28(32,2)3/h8-9,14,19,23H,10-13,15H2,1-7H3/t19-,23-,30?,31?,32?,33?/m0/s1
InChIKey
NLTUFOYHNSWGQU-OVKIXAJWSA-N
Compound name
[(9S,10R)-4-methyl-2-oxo-10-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydro-8H-pyrano[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

608.22577 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.23305 216.7
[M+Na]+ 631.21499 226.7
[M-H]- 607.21849 229.0
[M+NH4]+ 626.25959 236.3
[M+K]+ 647.18893 227.8
[M+H-H2O]+ 591.22303 217.7
[M+HCOO]- 653.22397 221.4
[M+CH3COO]- 667.23962 225.9
[M+Na-2H]- 629.20044 218.1
[M]+ 608.22522 230.1
[M]- 608.22632 230.1
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.