PubChemLite - Chembl75587 (C28H26N2O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](C4=CC5=C(C=C24)OCO5)C6=CC(=C(C(=C6)OC)O)OC)[N+](=O)[O-]

InChI

InChI=1S/C28H26N2O10/c1-35-14-4-5-18(19(8-14)30(33)34)29-26-16-10-21-20(39-12-40-21)9-15(16)24(25-17(26)11-38-28(25)32)13-6-22(36-2)27(31)23(7-13)37-3/h4-10,17,24-26,29,31H,11-12H2,1-3H3/t17-,24+,25-,26+/m0/s1

InChIKey

URGKMWUZWLIKCY-JHOAZWNMSA-N

Compound name

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-methoxy-2-nitroanilino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.16603	225.0
[M+Na]+	573.14797	228.1
[M-H]-	549.15147	238.1
[M+NH4]+	568.19257	229.3
[M+K]+	589.12191	225.3
[M+H-H2O]+	533.15601	221.7
[M+HCOO]-	595.15695	238.0
[M+CH3COO]-	609.17260	249.9
[M+Na-2H]-	571.13342	226.9
[M]+	550.15820	230.3
[M]-	550.15930	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.16603

225.0

[M+Na]+

573.14797

228.1

[M-H]-

549.15147

238.1

[M+NH4]+

568.19257

229.3

[M+K]+

589.12191

225.3

[M+H-H2O]+

533.15601

221.7

[M+HCOO]-

595.15695

238.0

[M+CH3COO]-

609.17260

249.9

[M+Na-2H]-

571.13342

226.9

[M]+

550.15820

230.3

[M]-

550.15930

230.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl75587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe