PubChemLite - U-73343 (C29H42N2O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)CCC4=O)CCC5=C3C=CC(=C5)OC

InChI

InChI=1S/C29H42N2O3/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/h8,10,19,23-26,30H,3-7,9,11-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1

InChIKey

CJHWFIUASFBCKN-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]pyrrolidine-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]+	467.32683	218.0
[M+Na]+	489.30877	220.0
[M-H]-	465.31227	223.1
[M+NH4]+	484.35337	232.7
[M+K]+	505.28271	212.8
[M+H-H2O]+	449.31681	209.0
[M+HCOO]-	511.31775	227.8
[M+CH3COO]-	525.33340	240.9
[M+Na-2H]-	487.29422	211.9
[M]+	466.31900	214.8
[M]-	466.32010	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.32683

218.0

[M+Na]+

489.30877

220.0

[M-H]-

465.31227

223.1

[M+NH4]+

484.35337

232.7

[M+K]+

505.28271

212.8

[M+H-H2O]+

449.31681

209.0

[M+HCOO]-

511.31775

227.8

[M+CH3COO]-

525.33340

240.9

[M+Na-2H]-

487.29422

211.9

[M]+

466.31900

214.8

[M]-

466.32010

214.8

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

U-73343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe