PubChemLite - 1-[6-[[(17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1h-pyrrole-2,5-dione (C29H40N2O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC

InChI

InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1

InChIKey

LUFAORPFSVMJIW-ZRJUGLEFSA-N

Compound name

1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione

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]+	465.31118	217.1
[M+Na]+	487.29312	220.1
[M-H]-	463.29662	222.8
[M+NH4]+	482.33772	232.0
[M+K]+	503.26706	212.9
[M+H-H2O]+	447.30116	208.1
[M+HCOO]-	509.30210	228.4
[M+CH3COO]-	523.31775	223.2
[M+Na-2H]-	485.27857	212.0
[M]+	464.30335	215.4
[M]-	464.30445	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.31118

217.1

[M+Na]+

487.29312

220.1

[M-H]-

463.29662

222.8

[M+NH4]+

482.33772

232.0

[M+K]+

503.26706

212.9

[M+H-H2O]+

447.30116

208.1

[M+HCOO]-

509.30210

228.4

[M+CH3COO]-

523.31775

223.2

[M+Na-2H]-

485.27857

212.0

[M]+

464.30335

215.4

[M]-

464.30445

215.4

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

1-[6-[[(17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1h-pyrrole-2,5-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe