PubChemLite - 169965-90-6 (C28H48O3)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)OC(C)(C)C)C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(C4)O)C)C

InChI

InChI=1S/C28H48O3/c1-18(7-12-25(30)31-26(2,3)4)22-10-11-23-21-9-8-19-17-20(29)13-15-27(19,5)24(21)14-16-28(22,23)6/h18-24,29H,7-17H2,1-6H3/t18?,19?,20?,21?,22?,23?,24?,27-,28+/m0/s1

InChIKey

JFKNTFDMIVXSIA-CBCZUPKZSA-N

Compound name

tert-butyl 4-[(10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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]+	433.36763	214.9
[M+Na]+	455.34957	215.0
[M-H]-	431.35307	215.7
[M+NH4]+	450.39417	232.4
[M+K]+	471.32351	210.1
[M+H-H2O]+	415.35761	209.4
[M+HCOO]-	477.35855	216.2
[M+CH3COO]-	491.37420	231.4
[M+Na-2H]-	453.33502	209.7
[M]+	432.35980	208.5
[M]-	432.36090	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.36763

214.9

[M+Na]+

455.34957

215.0

[M-H]-

431.35307

215.7

[M+NH4]+

450.39417

232.4

[M+K]+

471.32351

210.1

[M+H-H2O]+

415.35761

209.4

[M+HCOO]-

477.35855

216.2

[M+CH3COO]-

491.37420

231.4

[M+Na-2H]-

453.33502

209.7

[M]+

432.35980

208.5

[M]-

432.36090

208.5

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

169965-90-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe