Einecs 289-054-6 (C28H38O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38O6/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/h11,13,15,20-21,25,33H,4-10,12,14,16-17H2,1-3H3/t20-,21-,25+,26-,27-,28-/m0/s1

InChIKey

QOCHLIUSCKIIRS-JGCKISFHSA-N

Compound name

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[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]+	471.274126	214.3
[M+Na]+	493.256068	218.2
[M-H]-	469.259574	216.4
[M+NH4]+	488.300673	231.9
[M+K]+	509.230008	213.2
[M+H-H2O]+	453.264110	208.4
[M+HCOO]-	515.265051	221.1
[M+CH3COO]-	529.280701	236.1
[M+Na-2H]-	491.241516	212.0
[M]+	470.26630142	214.8
[M]-	470.26739858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.274126

214.3

[M+Na]+

493.256068

218.2

[M-H]-

469.259574

216.4

[M+NH4]+

488.300673

231.9

[M+K]+

509.230008

213.2

[M+H-H2O]+

453.264110

208.4

[M+HCOO]-

515.265051

221.1

[M+CH3COO]-

529.280701

236.1

[M+Na-2H]-

491.241516

212.0

[M]+

470.26630142

214.8

[M]-

470.26739858

214.8

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

Einecs 289-054-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe