CID 3035319

Dibenzoylcevine

Structural Information

Molecular Formula
C41H51NO10
SMILES
C[C@H]1CC[C@H]2[C@@](C3([C@H](CC4([C@@H]5CCC6[C@]7(C5(CC4([C@@H]3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)C)O)O)O)(C)O
InChI
InChI=1S/C41H51NO10/c1-24-14-17-30-36(3,46)40(49)29(22-42(30)21-24)38(48)23-39-28(37(38,47)20-31(40)43)16-15-27-35(39,2)19-18-32(50-33(44)25-10-6-4-7-11-25)41(27,52-39)51-34(45)26-12-8-5-9-13-26/h4-13,24,27-32,43,46-49H,14-23H2,1-3H3/t24-,27?,28-,29-,30-,31-,32+,35-,36+,37?,38?,39?,40?,41-/m0/s1
InChIKey
GMDIBVJDVRKJIL-MARILHKFSA-N
Compound name
[(2S,6S,9S,10R,12S,15S,19S,22R,23R)-23-benzoyloxy-1,10,11,12,14-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.3513 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.35858 282.9
[M+Na]+ 740.34052 287.1
[M-H]- 716.34402 281.0
[M+NH4]+ 735.38512 284.0
[M+K]+ 756.31446 280.9
[M+H-H2O]+ 700.34856 269.0
[M+HCOO]- 762.34950 284.9
[M+CH3COO]- 776.36515 287.7
[M+Na-2H]- 738.32597 290.7
[M]+ 717.35075 291.8
[M]- 717.35185 291.8
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.