PubChemLite - 104004-96-8 (C28H33NO2)

Structural Information

Molecular Formula

SMILES

CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)NC)C)O

InChI

InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1

InChIKey

IBLXOBHABOVXDY-WKWWZUSTSA-N

Compound name

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-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]+	416.25841	209.9
[M+Na]+	438.24035	220.2
[M-H]-	414.24385	214.2
[M+NH4]+	433.28495	226.2
[M+K]+	454.21429	204.4
[M+H-H2O]+	398.24839	196.4
[M+HCOO]-	460.24933	216.1
[M+CH3COO]-	474.26498	215.8
[M+Na-2H]-	436.22580	207.4
[M]+	415.25058	199.2
[M]-	415.25168	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.25841

209.9

[M+Na]+

438.24035

220.2

[M-H]-

414.24385

214.2

[M+NH4]+

433.28495

226.2

[M+K]+

454.21429

204.4

[M+H-H2O]+

398.24839

196.4

[M+HCOO]-

460.24933

216.1

[M+CH3COO]-

474.26498

215.8

[M+Na-2H]-

436.22580

207.4

[M]+

415.25058

199.2

[M]-

415.25168

199.2

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

104004-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe