CID 90474886

68733-02-8

Structural Information

Molecular Formula
C27H23N3O13
SMILES
C1=CC(=CC=C1C(=O)OCC[C@@H](COC(=O)C2=CC=C(C=C2)[N+](=O)[O-])OCCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C27H23N3O13/c31-25(18-1-7-21(8-2-18)28(34)35)41-14-13-24(17-43-27(33)20-5-11-23(12-6-20)30(38)39)40-15-16-42-26(32)19-3-9-22(10-4-19)29(36)37/h1-12,24H,13-17H2/t24-/m0/s1
InChIKey
KAXYJIWGFZMRID-DEOSSOPVSA-N
Compound name
[(3S)-4-(4-nitrobenzoyl)oxy-3-[2-(4-nitrobenzoyl)oxyethoxy]butyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.1231 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.13038 221.2
[M+Na]+ 620.11232 226.6
[M+NH4]+ 615.15692 229.9
[M+K]+ 636.08626 235.0
[M-H]- 596.11582 219.8
[M+Na-2H]- 618.09777 217.0
[M]+ 597.12255 224.0
[M]- 597.12365 224.0
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.