CID 389364

Nsc685410

Structural Information

Molecular Formula
C30H30N2O7
SMILES
CC(=O)NCC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C30H30N2O7/c1-19(33)31-17-23-26(38-29(35)21-13-7-3-8-14-21)25(32-28(34)20-11-5-2-6-12-20)27-24(37-23)18-36-30(39-27)22-15-9-4-10-16-22/h2-16,23-27,30H,17-18H2,1H3,(H,31,33)(H,32,34)
InChIKey
LNDTXIMMLBSMGM-UHFFFAOYSA-N
Compound name
[6-(acetamidomethyl)-8-benzamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2053 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.21258 228.5
[M+Na]+ 553.19452 228.0
[M-H]- 529.19802 241.3
[M+NH4]+ 548.23912 228.0
[M+K]+ 569.16846 228.8
[M+H-H2O]+ 513.20256 215.7
[M+HCOO]- 575.20350 239.9
[M+CH3COO]- 589.21915 251.8
[M+Na-2H]- 551.17997 228.1
[M]+ 530.20475 226.9
[M]- 530.20585 226.9
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.