CID 5274126

[(2r,3r,4r,5r)-3,4-dibenzoyloxy-5-(dimethyl[?]yl)tetrahydrofuran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C42H38N2O7
SMILES
CC1=C[C@H]2[C@@H](CC3=CN(C4=CC=CC2=C34)[C@H]5[C@@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)N(C1)C
InChI
InChI=1S/C42H38N2O7/c1-26-21-32-31-19-12-20-33-36(31)30(22-34(32)43(2)23-26)24-44(33)39-38(51-42(47)29-17-10-5-11-18-29)37(50-41(46)28-15-8-4-9-16-28)35(49-39)25-48-40(45)27-13-6-3-7-14-27/h3-21,24,32,34-35,37-39H,22-23,25H2,1-2H3/t32-,34-,35-,37-,38-,39-/m1/s1
InChIKey
PNCOCQZVWKHYAI-VXUOATPTSA-N
Compound name
[(2R,3R,4R,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2679 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.27518 257.9
[M+Na]+ 705.25712 258.3
[M-H]- 681.26062 271.8
[M+NH4]+ 700.30172 256.8
[M+K]+ 721.23106 255.5
[M+H-H2O]+ 665.26516 244.3
[M+HCOO]- 727.26610 264.5
[M+CH3COO]- 741.28175 260.5
[M+Na-2H]- 703.24257 248.9
[M]+ 682.26735 260.7
[M]- 682.26845 260.7
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.