CID 71415

Diflorasone

Structural Information

Molecular Formula
C22H28F2O5
SMILES
C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F
InChI
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey
WXURHACBFYSXBI-XHIJKXOTSA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

397
References

21815
Patents

410.1905 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19778 193.8
[M+Na]+ 433.17972 203.0
[M-H]- 409.18322 193.0
[M+NH4]+ 428.22432 215.6
[M+K]+ 449.15366 196.7
[M+H-H2O]+ 393.18776 188.6
[M+HCOO]- 455.18870 198.1
[M+CH3COO]- 469.20435 221.2
[M+Na-2H]- 431.16517 193.7
[M]+ 410.18995 189.3
[M]- 410.19105 189.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe