PubChemLite - 138355-95-0 (C31H33NO9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C24)OC)OC)C5=CC(=C(C(=C5)OC)O)OC

InChI

InChI=1S/C31H33NO9/c1-6-40-30(34)16-7-9-18(10-8-16)32-28-20-14-23(37-3)22(36-2)13-19(20)26(27-21(28)15-41-31(27)35)17-11-24(38-4)29(33)25(12-17)39-5/h7-14,21,26-28,32-33H,6,15H2,1-5H3/t21-,26+,27-,28+/m0/s1

InChIKey

BWOFWMGBPOUISW-GVQBMFDGSA-N

Compound name

ethyl 4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzoate

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]+	564.22278	234.1
[M+Na]+	586.20472	238.9
[M-H]-	562.20822	244.9
[M+NH4]+	581.24932	239.3
[M+K]+	602.17866	238.6
[M+H-H2O]+	546.21276	224.0
[M+HCOO]-	608.21370	248.1
[M+CH3COO]-	622.22935	259.4
[M+Na-2H]-	584.19017	230.3
[M]+	563.21495	242.7
[M]-	563.21605	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22278

234.1

[M+Na]+

586.20472

238.9

[M-H]-

562.20822

244.9

[M+NH4]+

581.24932

239.3

[M+K]+

602.17866

238.6

[M+H-H2O]+

546.21276

224.0

[M+HCOO]-

608.21370

248.1

[M+CH3COO]-

622.22935

259.4

[M+Na-2H]-

584.19017

230.3

[M]+

563.21495

242.7

[M]-

563.21605

242.7

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

138355-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe