PubChemLite - Betamethasone dipropionate (C28H37FO7)

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)F)O)C)C)OC(=O)CC

InChI

InChI=1S/C28H37FO7/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

CIWBQSYVNNPZIQ-XYWKZLDCSA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-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]+	505.25960	216.0
[M+Na]+	527.24154	221.7
[M-H]-	503.24504	217.3
[M+NH4]+	522.28614	234.4
[M+K]+	543.21548	218.2
[M+H-H2O]+	487.24958	210.9
[M+HCOO]-	549.25052	220.8
[M+CH3COO]-	563.26617	242.1
[M+Na-2H]-	525.22699	213.9
[M]+	504.25177	217.6
[M]-	504.25287	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.25960

216.0

[M+Na]+

527.24154

221.7

[M-H]-

503.24504

217.3

[M+NH4]+

522.28614

234.4

[M+K]+

543.21548

218.2

[M+H-H2O]+

487.24958

210.9

[M+HCOO]-

549.25052

220.8

[M+CH3COO]-

563.26617

242.1

[M+Na-2H]-

525.22699

213.9

[M]+

504.25177

217.6

[M]-

504.25287

217.6

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

Betamethasone dipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe