CID 395575

4-methyl-dck

Structural Information

Molecular Formula
C35H40O11
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)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C35H40O11/c1-17-16-20(36)41-22-18(17)10-11-19-21(22)23(42-27(39)34-14-12-32(8,25(37)45-34)30(34,4)5)24(29(2,3)44-19)43-28(40)35-15-13-33(9,26(38)46-35)31(35,6)7/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32?,33?,34?,35?/m1/s1
InChIKey
XJYQICZBEPJNOW-QFSSIGTRSA-N
Compound name
[(9R,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-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

13
References

1
Patents

636.2571 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.26438 217.7
[M+Na]+ 659.24632 228.8
[M-H]- 635.24982 229.9
[M+NH4]+ 654.29092 238.1
[M+K]+ 675.22026 229.7
[M+H-H2O]+ 619.25436 218.9
[M+HCOO]- 681.25530 221.6
[M+CH3COO]- 695.27095 226.9
[M+Na-2H]- 657.23177 236.7
[M]+ 636.25655 232.6
[M]- 636.25765 232.6
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

patents stripe