Aef0117 (C29H40O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCC5=CC=C(C=C5)OC)C)C

InChI

InChI=1S/C29H40O3/c1-19(30)25-11-12-26-24-10-7-21-17-23(32-18-20-5-8-22(31-4)9-6-20)13-15-28(21,2)27(24)14-16-29(25,26)3/h5-9,23-27H,10-18H2,1-4H3/t23-,24-,25+,26-,27-,28-,29+/m0/s1

InChIKey

AAZPIQPULVRHOW-SFKJMYEFSA-N

Compound name

1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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]+	437.305036	212.8
[M+Na]+	459.286978	215.6
[M-H]-	435.290484	219.1
[M+NH4]+	454.331583	230.2
[M+K]+	475.260918	209.5
[M+H-H2O]+	419.295020	203.1
[M+HCOO]-	481.295961	220.6
[M+CH3COO]-	495.311611	219.1
[M+Na-2H]-	457.272426	208.7
[M]+	436.29721142	208.5
[M]-	436.29830858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.305036

212.8

[M+Na]+

459.286978

215.6

[M-H]-

435.290484

219.1

[M+NH4]+

454.331583

230.2

[M+K]+

475.260918

209.5

[M+H-H2O]+

419.295020

203.1

[M+HCOO]-

481.295961

220.6

[M+CH3COO]-

495.311611

219.1

[M+Na-2H]-

457.272426

208.7

[M]+

436.29721142

208.5

[M]-

436.29830858

208.5

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

Aef0117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe