CID 395583

Nsc700289

Structural Information

Molecular Formula
C35H40O12
SMILES
CC1([C@@H]([C@@H](C2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H40O12/c1-29(2)24(44-28(40)35-15-13-33(8,26(38)47-35)31(35,5)6)23(43-27(39)34-14-12-32(7,25(37)46-34)30(34,3)4)20-21-17(10-11-19(36)42-21)16-18(41-9)22(20)45-29/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32?,33?,34?,35?/m1/s1
InChIKey
LFNXXNZEYDBHGA-QFSSIGTRSA-N
Compound name
[(9R,10R)-6-methoxy-8,8-dimethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]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

2
References

0
Patents

652.25195 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.25923 226.7
[M+Na]+ 675.24117 230.3
[M-H]- 651.24467 231.6
[M+NH4]+ 670.28577 230.2
[M+K]+ 691.21511 231.0
[M+H-H2O]+ 635.24921 222.2
[M+HCOO]- 697.25015 232.2
[M+CH3COO]- 711.26580 236.1
[M+Na-2H]- 673.22662 237.6
[M]+ 652.25140 235.3
[M]- 652.25250 235.3
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.