PubChemLite - 4596-16-1 (C28H42O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C

InChI

InChI=1S/C28H42O4/c1-5-6-7-8-9-25(31)32-28(19(2)29)17-14-24-22-11-10-20-18-21(30)12-15-26(20,3)23(22)13-16-27(24,28)4/h18,22-24H,5-17H2,1-4H3/t22-,23+,24+,26+,27+,28+/m1/s1

InChIKey

NKJYZYWCGKSMSV-BDPSOKNUSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate

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]+	443.31560	212.7
[M+Na]+	465.29754	215.3
[M-H]-	441.30104	215.4
[M+NH4]+	460.34214	232.1
[M+K]+	481.27148	210.0
[M+H-H2O]+	425.30558	205.9
[M+HCOO]-	487.30652	219.1
[M+CH3COO]-	501.32217	233.7
[M+Na-2H]-	463.28299	209.0
[M]+	442.30777	210.5
[M]-	442.30887	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.31560

212.7

[M+Na]+

465.29754

215.3

[M-H]-

441.30104

215.4

[M+NH4]+

460.34214

232.1

[M+K]+

481.27148

210.0

[M+H-H2O]+

425.30558

205.9

[M+HCOO]-

487.30652

219.1

[M+CH3COO]-

501.32217

233.7

[M+Na-2H]-

463.28299

209.0

[M]+

442.30777

210.5

[M]-

442.30887

210.5

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

4596-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe