PubChemLite - Co-152791 (C31H40O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C#CC5=CC=C(C=C5)C(=O)C)O)C)C

InChI

InChI=1S/C31H40O3/c1-20(32)23-7-5-22(6-8-23)13-16-31(34)18-17-29(3)24(19-31)9-10-25-27-12-11-26(21(2)33)30(27,4)15-14-28(25)29/h5-8,24-28,34H,9-12,14-15,17-19H2,1-4H3/t24-,25-,26+,27-,28-,29-,30+,31+/m0/s1

InChIKey

ZPPSBQVNGSDAFI-KWJNIICQSA-N

Compound name

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(4-acetylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	461.30504	222.7
[M+Na]+	483.28698	231.1
[M-H]-	459.29048	226.1
[M+NH4]+	478.33158	238.9
[M+K]+	499.26092	215.2
[M+H-H2O]+	443.29502	209.7
[M+HCOO]-	505.29596	223.0
[M+CH3COO]-	519.31161	226.8
[M+Na-2H]-	481.27243	216.3
[M]+	460.29721	210.5
[M]-	460.29831	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30504

222.7

[M+Na]+

483.28698

231.1

[M-H]-

459.29048

226.1

[M+NH4]+

478.33158

238.9

[M+K]+

499.26092

215.2

[M+H-H2O]+

443.29502

209.7

[M+HCOO]-

505.29596

223.0

[M+CH3COO]-

519.31161

226.8

[M+Na-2H]-

481.27243

216.3

[M]+

460.29721

210.5

[M]-

460.29831

210.5

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

Co-152791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe