PubChemLite - Anadur (C33H46O4)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=CC=C(C=C1)CCC(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@H]45)C

InChI

InChI=1S/C33H46O4/c1-3-4-5-6-21-36-26-12-7-23(8-13-26)9-18-32(35)37-31-17-16-30-29-14-10-24-22-25(34)11-15-27(24)28(29)19-20-33(30,31)2/h7-8,12-13,22,27-31H,3-6,9-11,14-21H2,1-2H3/t27-,28+,29+,30-,31-,33-/m0/s1

InChIKey

PQKRYXHYWWQULJ-JMKYFRMNSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-(4-hexoxyphenyl)propanoate

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]+	507.34688	231.6
[M+Na]+	529.32882	240.4
[M+NH4]+	524.37342	240.5
[M+K]+	545.30276	230.6
[M-H]-	505.33232	235.6
[M+Na-2H]-	527.31427	232.2
[M]+	506.33905	233.9
[M]-	506.34015	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.34688

231.6

[M+Na]+

529.32882

240.4

[M+NH4]+

524.37342

240.5

[M+K]+

545.30276

230.6

[M-H]-

505.33232

235.6

[M+Na-2H]-

527.31427

232.2

[M]+

506.33905

233.9

[M]-

506.34015

233.9

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

Anadur

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe