PubChemLite - Chebi:231473 (C28H40O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C(CC=O)CO)C)C

InChI

InChI=1S/C28H40O5/c1-17(31)33-24-15-22-25(2,3)23(32)10-13-27(22,5)21-9-12-26(4)19(18(16-30)11-14-29)7-8-20(26)28(21,24)6/h8,10,13-14,18-19,21-22,24,30H,7,9,11-12,15-16H2,1-6H3/t18?,19-,21+,22-,24+,26-,27+,28-/m0/s1

InChIKey

GPXAIHWMFWUTGF-VYXIXSOMSA-N

Compound name

[(5R,7R,8R,9R,10R,13S,17S)-17-(1-hydroxy-4-oxobutan-2-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

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]+	457.29485	209.1
[M+Na]+	479.27679	215.2
[M-H]-	455.28029	212.0
[M+NH4]+	474.32139	229.9
[M+K]+	495.25073	210.3
[M+H-H2O]+	439.28483	204.1
[M+HCOO]-	501.28577	215.6
[M+CH3COO]-	515.30142	235.5
[M+Na-2H]-	477.26224	207.4
[M]+	456.28702	209.9
[M]-	456.28812	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.29485

209.1

[M+Na]+

479.27679

215.2

[M-H]-

455.28029

212.0

[M+NH4]+

474.32139

229.9

[M+K]+

495.25073

210.3

[M+H-H2O]+

439.28483

204.1

[M+HCOO]-

501.28577

215.6

[M+CH3COO]-

515.30142

235.5

[M+Na-2H]-

477.26224

207.4

[M]+

456.28702

209.9

[M]-

456.28812

209.9

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

Chebi:231473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe