CID 3081431

21-deacetyldeflazacort

Structural Information

Molecular Formula
C23H29NO5
SMILES
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)CO
InChI
InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1
InChIKey
KENSGCYKTRNIST-RVUAFKSESA-N
Compound name
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

37
Patents

399.20456 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 194.9
[M+Na]+ 422.19378 202.8
[M-H]- 398.19728 198.0
[M+NH4]+ 417.23838 215.4
[M+K]+ 438.16772 197.7
[M+H-H2O]+ 382.20182 189.5
[M+HCOO]- 444.20276 200.8
[M+CH3COO]- 458.21841 203.2
[M+Na-2H]- 420.17923 194.6
[M]+ 399.20401 193.9
[M]- 399.20511 193.9
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

No patent data available for this compound.