1549-35-5 (C24H33FO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C

InChI

InChI=1S/C24H33FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h10,13,17-19,28,30H,5-9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1

InChIKey

MOWWOWAMHCZEEC-QZIXMDIESA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

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]+	437.233376	201.1
[M+Na]+	459.215318	207.6
[M-H]-	435.218824	201.6
[M+NH4]+	454.259923	221.9
[M+K]+	475.189258	203.1
[M+H-H2O]+	419.223360	196.5
[M+HCOO]-	481.224301	205.1
[M+CH3COO]-	495.239951	227.4
[M+Na-2H]-	457.200766	200.0
[M]+	436.22555142	198.2
[M]-	436.22664858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.233376

201.1

[M+Na]+

459.215318

207.6

[M-H]-

435.218824

201.6

[M+NH4]+

454.259923

221.9

[M+K]+

475.189258

203.1

[M+H-H2O]+

419.223360

196.5

[M+HCOO]-

481.224301

205.1

[M+CH3COO]-

495.239951

227.4

[M+Na-2H]-

457.200766

200.0

[M]+

436.22555142

198.2

[M]-

436.22664858

198.2

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

1549-35-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe