CID 98048220

171925-22-7

Structural Information

Molecular Formula
C30H29NO9S
SMILES
CS(=O)(=O)O[C@@H]1[C@H]2[C@H](CCN2C[C@@H]([C@H]1OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C30H29NO9S/c1-41(35,36)40-27-25-23(37-28(32)20-11-5-2-6-12-20)17-18-31(25)19-24(38-29(33)21-13-7-3-8-14-21)26(27)39-30(34)22-15-9-4-10-16-22/h2-16,23-27H,17-19H2,1H3/t23-,24-,25+,26+,27+/m0/s1
InChIKey
UTNWDWBEMQWFMW-OFOQQJIRSA-N
Compound name
[(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.1563 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.16358 231.9
[M+Na]+ 602.14552 232.6
[M-H]- 578.14902 242.3
[M+NH4]+ 597.19012 234.9
[M+K]+ 618.11946 231.4
[M+H-H2O]+ 562.15356 221.9
[M+HCOO]- 624.15450 239.7
[M+CH3COO]- 638.17015 248.1
[M+Na-2H]- 600.13097 229.2
[M]+ 579.15575 235.9
[M]- 579.15685 235.9
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.