PubChemLite - Unii-42u0c8volo (C33H47NO3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=CC(=C(C=C1)OCC[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](CC5=C4C=CC(=C5)O)C)C)OC

InChI

InChI=1S/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/t22-,25-,28-,29+,32-,33-/m1/s1

InChIKey

OHCPNHFLPCVWRG-MWSJHZLTSA-N

Compound name

(7R,8S,9S,13R,14S,17R)-17-[2-[4-(diethylaminomethyl)-2-methoxyphenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

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]+	506.36288	231.1
[M+Na]+	528.34482	233.2
[M-H]-	504.34832	237.6
[M+NH4]+	523.38942	243.9
[M+K]+	544.31876	227.2
[M+H-H2O]+	488.35286	221.0
[M+HCOO]-	550.35380	241.1
[M+CH3COO]-	564.36945	252.6
[M+Na-2H]-	526.33027	225.6
[M]+	505.35505	231.5
[M]-	505.35615	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.36288

231.1

[M+Na]+

528.34482

233.2

[M-H]-

504.34832

237.6

[M+NH4]+

523.38942

243.9

[M+K]+

544.31876

227.2

[M+H-H2O]+

488.35286

221.0

[M+HCOO]-

550.35380

241.1

[M+CH3COO]-

564.36945

252.6

[M+Na-2H]-

526.33027

225.6

[M]+

505.35505

231.5

[M]-

505.35615

231.5

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

Unii-42u0c8volo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe