PubChemLite - Dtxsid501160438 (C21H26F2O5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O

InChI

InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18-,19-,20-,21-/m0/s1

InChIKey

ABUISBDTYAZRHY-RBKZJGKHSA-N

Compound name

(6S,8S,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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]+	397.18212	191.1
[M+Na]+	419.16406	199.9
[M-H]-	395.16756	190.2
[M+NH4]+	414.20866	213.1
[M+K]+	435.13800	193.7
[M+H-H2O]+	379.17210	185.6
[M+HCOO]-	441.17304	195.9
[M+CH3COO]-	455.18869	217.0
[M+Na-2H]-	417.14951	191.8
[M]+	396.17429	185.8
[M]-	396.17539	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.18212

191.1

[M+Na]+

419.16406

199.9

[M-H]-

395.16756

190.2

[M+NH4]+

414.20866

213.1

[M+K]+

435.13800

193.7

[M+H-H2O]+

379.17210

185.6

[M+HCOO]-

441.17304

195.9

[M+CH3COO]-

455.18869

217.0

[M+Na-2H]-

417.14951

191.8

[M]+

396.17429

185.8

[M]-

396.17539

185.8

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

Dtxsid501160438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe