6678-15-5 (C28H42O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H42O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h15,20-22,25,30,33H,4-14,16-17H2,1-3H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1

InChIKey

QITCVLFQEFWECI-SLPNHVECSA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	475.305406	217.2
[M+Na]+	497.287348	219.5
[M-H]-	473.290854	217.4
[M+NH4]+	492.331953	234.0
[M+K]+	513.261288	214.5
[M+H-H2O]+	457.295390	211.9
[M+HCOO]-	519.296331	220.8
[M+CH3COO]-	533.311981	235.1
[M+Na-2H]-	495.272796	213.6
[M]+	474.29758142	215.3
[M]-	474.29867858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.305406

217.2

[M+Na]+

497.287348

219.5

[M-H]-

473.290854

217.4

[M+NH4]+

492.331953

234.0

[M+K]+

513.261288

214.5

[M+H-H2O]+

457.295390

211.9

[M+HCOO]-

519.296331

220.8

[M+CH3COO]-

533.311981

235.1

[M+Na-2H]-

495.272796

213.6

[M]+

474.29758142

215.3

[M]-

474.29867858

215.3

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

6678-15-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe