PubChemLite - Ns00116662 (C28H37NO3)

Structural Information

Molecular Formula

SMILES

CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O)C5=CC=C(C=C5)NC

InChI

InChI=1S/C28H37NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h4-5,7-8,16,23-25,29-30,32H,3,6,9-15,17H2,1-2H3

InChIKey

WYWIXJQPMTVGKW-UHFFFAOYSA-N

Compound name

17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-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]+	436.28462	207.9
[M+Na]+	458.26656	212.0
[M-H]-	434.27006	212.5
[M+NH4]+	453.31116	224.3
[M+K]+	474.24050	204.2
[M+H-H2O]+	418.27460	199.3
[M+HCOO]-	480.27554	216.8
[M+CH3COO]-	494.29119	214.2
[M+Na-2H]-	456.25201	206.6
[M]+	435.27679	202.3
[M]-	435.27789	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.28462

207.9

[M+Na]+

458.26656

212.0

[M-H]-

434.27006

212.5

[M+NH4]+

453.31116

224.3

[M+K]+

474.24050

204.2

[M+H-H2O]+

418.27460

199.3

[M+HCOO]-

480.27554

216.8

[M+CH3COO]-

494.29119

214.2

[M+Na-2H]-

456.25201

206.6

[M]+

435.27679

202.3

[M]-

435.27789

202.3

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

Ns00116662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe