PubChemLite - 1219174-94-3 (C25H29F3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,22+,23+,24+,25+/m1/s1

InChIKey

RGGLGWLQXMGICO-HOERUVBCSA-N

Compound name

[(6S,8S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

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]+	499.17608	206.7
[M+Na]+	521.15802	214.8
[M-H]-	497.16152	206.7
[M+NH4]+	516.20262	226.7
[M+K]+	537.13196	209.8
[M+H-H2O]+	481.16606	200.5
[M+HCOO]-	543.16700	207.9
[M+CH3COO]-	557.18265	240.0
[M+Na-2H]-	519.14347	205.4
[M]+	498.16825	208.1
[M]-	498.16935	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.17608

206.7

[M+Na]+

521.15802

214.8

[M-H]-

497.16152

206.7

[M+NH4]+

516.20262

226.7

[M+K]+

537.13196

209.8

[M+H-H2O]+

481.16606

200.5

[M+HCOO]-

543.16700

207.9

[M+CH3COO]-

557.18265

240.0

[M+Na-2H]-

519.14347

205.4

[M]+

498.16825

208.1

[M]-

498.16935

208.1

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

1219174-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe