PubChemLite - Aglepristone (C29H37NO2)

Structural Information

Molecular Formula

SMILES

C/C=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)N(C)C)C)O

InChI

InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/b15-5-/t24-,25+,26-,28-,29-/m0/s1

InChIKey

RTCKAOKDXNYXEH-FWSJOHTJSA-N

Compound name

(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(Z)-prop-1-enyl]-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]+	432.28972	208.9
[M+Na]+	454.27166	213.4
[M-H]-	430.27516	216.1
[M+NH4]+	449.31626	226.8
[M+K]+	470.24560	206.2
[M+H-H2O]+	414.27970	199.7
[M+HCOO]-	476.28064	219.4
[M+CH3COO]-	490.29629	216.1
[M+Na-2H]-	452.25711	206.1
[M]+	431.28189	204.0
[M]-	431.28299	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.28972

208.9

[M+Na]+

454.27166

213.4

[M-H]-

430.27516

216.1

[M+NH4]+

449.31626

226.8

[M+K]+

470.24560

206.2

[M+H-H2O]+

414.27970

199.7

[M+HCOO]-

476.28064

219.4

[M+CH3COO]-

490.29629

216.1

[M+Na-2H]-

452.25711

206.1

[M]+

431.28189

204.0

[M]-

431.28299

204.0

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

Aglepristone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe