PubChemLite - Top-53 (C28H36N2O7)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC

InChI

InChI=1S/C28H36N2O7/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3/t17-,20-,25-,26+/m1/s1

InChIKey

KLCCMMSKRMSMKI-QVNMXXJYSA-N

Compound name

(5R,5aR,8aR,9S)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-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]+	513.25954	225.0
[M+Na]+	535.24148	233.8
[M+NH4]+	530.28608	230.5
[M+K]+	551.21542	233.2
[M-H]-	511.24498	232.7
[M+Na-2H]-	533.22693	222.6
[M]+	512.25171	228.2
[M]-	512.25281	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.25954

225.0

[M+Na]+

535.24148

233.8

[M+NH4]+

530.28608

230.5

[M+K]+

551.21542

233.2

[M-H]-

511.24498

232.7

[M+Na-2H]-

533.22693

222.6

[M]+

512.25171

228.2

[M]-

512.25281

228.2

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

Top-53

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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