CID 6477296

[acetoxy-[4-(ethylamino)-1-methyl-4-oxo-butyl]-dimethyl-phenyl-dispiro[[?]]yl] acetate

Structural Information

Molecular Formula
C42H61NO9
SMILES
CCNC(=O)CCC(C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@H](C[C@H]4[C@@]3(CCC5(C4)OOC6(CCC(CC6)C7=CC=CC=C7)OO5)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C42H61NO9/c1-7-43-37(46)16-13-26(2)32-14-15-33-38-34(24-36(40(32,33)6)48-28(4)45)39(5)21-22-42(25-31(39)23-35(38)47-27(3)44)51-49-41(50-52-42)19-17-30(18-20-41)29-11-9-8-10-12-29/h8-12,26,30-36,38H,7,13-25H2,1-6H3,(H,43,46)/t26?,30?,31-,32-,33?,34?,35+,36+,38?,39+,40-,41?,42?/m1/s1
InChIKey
UDBYZKQUANTVIV-SBRHXLNTSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

723.43463 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.44191 266.4
[M+Na]+ 746.42385 262.4
[M-H]- 722.42735 274.4
[M+NH4]+ 741.46845 269.0
[M+K]+ 762.39779 265.9
[M+H-H2O]+ 706.43189 255.6
[M+HCOO]- 768.43283 257.2
[M+CH3COO]- 782.44848 285.6
[M+Na-2H]- 744.40930 259.0
[M]+ 723.43408 261.7
[M]- 723.43518 261.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.