CID 98048221

171925-24-9

Structural Information

Molecular Formula
C29H26N4O6
SMILES
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1OC(=O)C3=CC=CC=C3)N=[N+]=[N-])OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H26N4O6/c30-32-31-24-25-22(37-27(34)19-10-4-1-5-11-19)16-17-33(25)18-23(38-28(35)20-12-6-2-7-13-20)26(24)39-29(36)21-14-8-3-9-15-21/h1-15,22-26H,16-18H2/t22-,23-,24+,25+,26+/m0/s1
InChIKey
GLDFNAWCGBRXCE-FZPKUJNRSA-N
Compound name
[(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-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

526.18524 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.19252 222.3
[M+Na]+ 549.17446 220.7
[M-H]- 525.17796 234.7
[M+NH4]+ 544.21906 226.4
[M+K]+ 565.14840 213.0
[M+H-H2O]+ 509.18250 213.2
[M+HCOO]- 571.18344 241.7
[M+CH3COO]- 585.19909 245.2
[M+Na-2H]- 547.15991 223.4
[M]+ 526.18469 218.1
[M]- 526.18579 218.1
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.