PubChemLite - Chembl74894 (C29H28N2O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC(=C(C=C6OC)[N+](=O)[O-])OC

InChI

InChI=1S/C29H28N2O11/c1-36-19-10-18(31(34)35)20(37-2)9-17(19)30-27-15-8-22-21(41-12-42-22)7-14(15)25(26-16(27)11-40-29(26)33)13-5-23(38-3)28(32)24(6-13)39-4/h5-10,16,25-27,30,32H,11-12H2,1-4H3/t16-,25+,26-,27+/m0/s1

InChIKey

NMPLQQHLDSAFGY-OSHNXFFYSA-N

Compound name

(5S,5aS,8aR,9R)-5-(2,5-dimethoxy-4-nitroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-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]+	581.17658	232.5
[M+Na]+	603.15852	235.2
[M-H]-	579.16202	245.6
[M+NH4]+	598.20312	235.6
[M+K]+	619.13246	233.4
[M+H-H2O]+	563.16656	229.1
[M+HCOO]-	625.16750	245.0
[M+CH3COO]-	639.18315	256.4
[M+Na-2H]-	601.14397	234.0
[M]+	580.16875	239.8
[M]-	580.16985	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.17658

232.5

[M+Na]+

603.15852

235.2

[M-H]-

579.16202

245.6

[M+NH4]+

598.20312

235.6

[M+K]+

619.13246

233.4

[M+H-H2O]+

563.16656

229.1

[M+HCOO]-

625.16750

245.0

[M+CH3COO]-

639.18315

256.4

[M+Na-2H]-

601.14397

234.0

[M]+

580.16875

239.8

[M]-

580.16985

239.8

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

Chembl74894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe