CID 3013712

[(9r,10r)-4-methyl-2-oxo-10-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-9,10-dihydro-8h-thiopyrano[2,3-h]chromen-9-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C33H36O10S
SMILES
CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](CS3)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C33H36O10S/c1-16-14-20(34)40-22-17(16)8-9-19-21(22)23(41-27(38)33-13-11-31(7,25(36)43-33)29(33,4)5)18(15-44-19)39-26(37)32-12-10-30(6,24(35)42-32)28(32,2)3/h8-9,14,18,23H,10-13,15H2,1-7H3/t18-,23-,30?,31?,32?,33?/m0/s1
InChIKey
CEGFBCCKIVUJEF-QUALWSBYSA-N
Compound name
[(9R,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-thiopyrano[2,3-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

624.20294 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.21022 221.2
[M+Na]+ 647.19216 230.8
[M-H]- 623.19566 232.0
[M+NH4]+ 642.23676 242.2
[M+K]+ 663.16610 231.8
[M+H-H2O]+ 607.20020 223.5
[M+HCOO]- 669.20114 223.4
[M+CH3COO]- 683.21679 229.9
[M+Na-2H]- 645.17761 224.2
[M]+ 624.20239 236.4
[M]- 624.20349 236.4
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.