PubChemLite - Beclomethasone dipropionate (C28H37ClO7)

Structural Information

Molecular Formula

SMILES

CCC(=O)OCC(=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)OC(=O)CC

InChI

InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

InChIKey

KUVIULQEHSCUHY-XYWKZLDCSA-N

Compound name

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

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]+	521.23008	216.1
[M+Na]+	543.21202	222.6
[M-H]-	519.21552	219.0
[M+NH4]+	538.25662	235.0
[M+K]+	559.18596	218.0
[M+H-H2O]+	503.22006	213.1
[M+HCOO]-	565.22100	218.1
[M+CH3COO]-	579.23665	242.8
[M+Na-2H]-	541.19747	214.7
[M]+	520.22225	221.1
[M]-	520.22335	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.23008

216.1

[M+Na]+

543.21202

222.6

[M-H]-

519.21552

219.0

[M+NH4]+

538.25662

235.0

[M+K]+

559.18596

218.0

[M+H-H2O]+

503.22006

213.1

[M+HCOO]-

565.22100

218.1

[M+CH3COO]-

579.23665

242.8

[M+Na-2H]-

541.19747

214.7

[M]+

520.22225

221.1

[M]-

520.22335

221.1

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

Beclomethasone dipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe