3593-92-8 (C28H40O6)

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)CC[C@]34C)C)O

InChI

InChI=1S/C28H40O6/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/h15,20-21,25,33H,4-14,16-17H2,1-3H3/t20-,21-,25+,26-,27-,28-/m0/s1

InChIKey

FCPICBCSNRSSEJ-JGCKISFHSA-N

Compound name

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[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]+	473.289776	215.2
[M+Na]+	495.271718	218.1
[M-H]-	471.275224	216.7
[M+NH4]+	490.316323	232.6
[M+K]+	511.245658	213.2
[M+H-H2O]+	455.279760	209.5
[M+HCOO]-	517.280701	220.5
[M+CH3COO]-	531.296351	236.5
[M+Na-2H]-	493.257166	212.0
[M]+	472.28195142	214.2
[M]-	472.28304858	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.289776

215.2

[M+Na]+

495.271718

218.1

[M-H]-

471.275224

216.7

[M+NH4]+

490.316323

232.6

[M+K]+

511.245658

213.2

[M+H-H2O]+

455.279760

209.5

[M+HCOO]-

517.280701

220.5

[M+CH3COO]-

531.296351

236.5

[M+Na-2H]-

493.257166

212.0

[M]+

472.28195142

214.2

[M]-

472.28304858

214.2

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

3593-92-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe