CID 6477373

Nsc651421

Structural Information

Molecular Formula
C31H33NO11
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)N2C(C(C2=O)OC3=CC=CC=C3)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H33NO11/c1-18(33)38-17-25-27(39-19(2)34)28(40-20(3)35)29(41-21(4)36)31(43-25)32-24(16-15-22-11-7-5-8-12-22)26(30(32)37)42-23-13-9-6-10-14-23/h5-16,24-29,31H,17H2,1-4H3/b16-15+/t24?,25-,26?,27-,28-,29-,31-/m1/s1
InChIKey
MZAVUYIKPOMIAJ-RPZXDSIKSA-N
Compound name
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.2054 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.21268 233.6
[M+Na]+ 618.19462 232.2
[M-H]- 594.19812 242.9
[M+NH4]+ 613.23922 225.7
[M+K]+ 634.16856 237.8
[M+H-H2O]+ 578.20266 215.4
[M+HCOO]- 640.20360 243.3
[M+CH3COO]- 654.21925 260.6
[M+Na-2H]- 616.18007 225.1
[M]+ 595.20485 248.5
[M]- 595.20595 248.5
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.