Icometasone enbutate (C28H37ClO7)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)C(=O)COC(=O)C

InChI

InChI=1S/C28H37ClO7/c1-6-7-24(34)36-28(23(33)15-35-17(3)30)16(2)12-21-20-9-8-18-13-19(31)10-11-25(18,4)27(20,29)22(32)14-26(21,28)5/h10-11,13,16,20-22,32H,6-9,12,14-15H2,1-5H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1

InChIKey

OVTRPNSKIPQZEC-NJLPOHDGSA-N

Compound name

[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

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]+	521.230076	216.1
[M+Na]+	543.212018	222.6
[M-H]-	519.215524	219.0
[M+NH4]+	538.256623	235.0
[M+K]+	559.185958	218.0
[M+H-H2O]+	503.220060	213.1
[M+HCOO]-	565.221001	218.1
[M+CH3COO]-	579.236651	242.8
[M+Na-2H]-	541.197466	214.7
[M]+	520.22225142	221.1
[M]-	520.22334858	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.230076

216.1

[M+Na]+

543.212018

222.6

[M-H]-

519.215524

219.0

[M+NH4]+

538.256623

235.0

[M+K]+

559.185958

218.0

[M+H-H2O]+

503.220060

213.1

[M+HCOO]-

565.221001

218.1

[M+CH3COO]-

579.236651

242.8

[M+Na-2H]-

541.197466

214.7

[M]+

520.22225142

221.1

[M]-

520.22334858

221.1

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

Icometasone enbutate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe