CID 457956

Nsc320933

Structural Information

Molecular Formula
C42H36N2O10
SMILES
CC1C2=C(C(C(=O)N(C2=O)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)C(=O)N1CC7=CC=CC=C7
InChI
InChI=1S/C42H36N2O10/c1-25-31-32(39(47)44(25)23-26-15-7-3-8-16-26)33(38(46)43(2)37(31)45)35-36(54-42(50)29-21-13-6-14-22-29)34(53-41(49)28-19-11-5-12-20-28)30(52-35)24-51-40(48)27-17-9-4-10-18-27/h3-22,25,30,33-36H,23-24H2,1-2H3/t25?,30-,33?,34-,35+,36-/m1/s1
InChIKey
UQWFUGYTFMFNCM-STEYQCSOSA-N
Compound name
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(2-benzyl-3,5-dimethyl-1,4,6-trioxo-3,7-dihydropyrrolo[3,4-c]pyridin-7-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.237 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.24428 265.1
[M+Na]+ 751.22622 265.1
[M-H]- 727.22972 281.7
[M+NH4]+ 746.27082 259.8
[M+K]+ 767.20016 264.5
[M+H-H2O]+ 711.23426 252.2
[M+HCOO]- 773.23520 273.4
[M+CH3COO]- 787.25085 283.1
[M+Na-2H]- 749.21167 252.7
[M]+ 728.23645 268.3
[M]- 728.23755 268.3
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.