PubChemLite - 112648-68-7 (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	218.9
[M+Na]+	487.29312	227.2
[M+NH4]+	482.33772	227.6
[M+K]+	503.26706	220.1
[M-H]-	463.29662	222.5
[M+Na-2H]-	485.27857	219.5
[M]+	464.30335	220.9
[M]-	464.30445	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.31118

218.9

[M+Na]+

487.29312

227.2

[M+NH4]+

482.33772

227.6

[M+K]+

503.26706

220.1

[M-H]-

463.29662

222.5

[M+Na-2H]-

485.27857

219.5

[M]+

464.30335

220.9

[M]-

464.30445

220.9

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

112648-68-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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