CID 22821921

Betamethasone 9,11-epoxide 17,21-dipropionate

Structural Information

Molecular Formula
C28H36O7
SMILES
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@H]3[C@@]4([C@H]2CCC5=CC(=O)C=C[C@@]54C)O3)C)C)OC(=O)CC
InChI
InChI=1S/C28H36O7/c1-6-23(31)33-15-21(30)27(35-24(32)7-2)16(3)12-20-19-9-8-17-13-18(29)10-11-25(17,4)28(19)22(34-28)14-26(20,27)5/h10-11,13,16,19-20,22H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,22-,25-,26-,27-,28+/m0/s1
InChIKey
BWSCDDHHJUGBSQ-XHYJHYNESA-N
Compound name
[2-oxo-2-[(1S,2S,10S,11S,13S,14R,15S,17S)-2,13,15-trimethyl-5-oxo-14-propanoyloxy-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]ethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

484.2461 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.25338 213.7
[M+Na]+ 507.23532 220.4
[M-H]- 483.23882 219.8
[M+NH4]+ 502.27992 227.5
[M+K]+ 523.20926 219.6
[M+H-H2O]+ 467.24336 209.8
[M+HCOO]- 529.24430 218.0
[M+CH3COO]- 543.25995 241.3
[M+Na-2H]- 505.22077 213.8
[M]+ 484.24555 222.0
[M]- 484.24665 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe