PubChemLite - 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]+	437.30504	212.8
[M+Na]+	459.28698	215.6
[M-H]-	435.29048	219.1
[M+NH4]+	454.33158	230.2
[M+K]+	475.26092	209.5
[M+H-H2O]+	419.29502	203.1
[M+HCOO]-	481.29596	220.6
[M+CH3COO]-	495.31161	219.1
[M+Na-2H]-	457.27243	208.7
[M]+	436.29721	208.5
[M]-	436.29831	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.30504

212.8

[M+Na]+

459.28698

215.6

[M-H]-

435.29048

219.1

[M+NH4]+

454.33158

230.2

[M+K]+

475.26092

209.5

[M+H-H2O]+

419.29502

203.1

[M+HCOO]-

481.29596

220.6

[M+CH3COO]-

495.31161

219.1

[M+Na-2H]-

457.27243

208.7

[M]+

436.29721

208.5

[M]-

436.29831

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