CID 468867

138355-94-9

Structural Information

Molecular Formula
C28H28N2O9
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C28H28N2O9/c1-35-20-11-17-18(12-21(20)36-2)26(29-15-5-7-16(8-6-15)30(33)34)19-13-39-28(32)25(19)24(17)14-9-22(37-3)27(31)23(10-14)38-4/h5-12,19,24-26,29,31H,13H2,1-4H3/t19-,24+,25-,26+/m0/s1
InChIKey
ADFKUAKREZUYMC-QNMIOERPSA-N
Compound name
(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4-(4-nitroanilino)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

536.1795 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.18678 225.8
[M+Na]+ 559.16872 229.2
[M-H]- 535.17222 236.6
[M+NH4]+ 554.21332 230.9
[M+K]+ 575.14266 224.1
[M+H-H2O]+ 519.17676 219.8
[M+HCOO]- 581.17770 241.8
[M+CH3COO]- 595.19335 247.8
[M+Na-2H]- 557.15417 227.1
[M]+ 536.17895 230.3
[M]- 536.18005 230.3
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.