PubChemLite - E2-tmsehf (C25H31F7O3Si)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C(C(C(F)(F)F)(F)F)(F)F)CCC4=C3C=CC(=C4)O[Si](C)(C)C

InChI

InChI=1S/C25H31F7O3Si/c1-22-12-11-17-16-8-6-15(35-36(2,3)4)13-14(16)5-7-18(17)19(22)9-10-20(22)34-21(33)23(26,27)24(28,29)25(30,31)32/h6,8,13,17-20H,5,7,9-12H2,1-4H3/t17-,18-,19+,20+,22+/m1/s1

InChIKey

SKCZEAZINGMGHC-KOVVAJLHSA-N

Compound name

[(8R,9S,13S,14S,17S)-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

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]+	541.20033	229.3
[M+Na]+	563.18227	234.4
[M-H]-	539.18577	224.5
[M+NH4]+	558.22687	241.5
[M+K]+	579.15621	228.9
[M+H-H2O]+	523.19031	218.5
[M+HCOO]-	585.19125	226.3
[M+CH3COO]-	599.20690	245.9
[M+Na-2H]-	561.16772	228.4
[M]+	540.19250	219.1
[M]-	540.19360	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.20033

229.3

[M+Na]+

563.18227

234.4

[M-H]-

539.18577

224.5

[M+NH4]+

558.22687

241.5

[M+K]+

579.15621

228.9

[M+H-H2O]+

523.19031

218.5

[M+HCOO]-

585.19125

226.3

[M+CH3COO]-

599.20690

245.9

[M+Na-2H]-

561.16772

228.4

[M]+

540.19250

219.1

[M]-

540.19360

219.1

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

E2-tmsehf

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe