PubChemLite - Dtxsid0048765 (C21H29FO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O

InChI

InChI=1S/C21H29FO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21?/m0/s1

InChIKey

OFSXGKOMEGSTSE-YTAPOSPOSA-N

Compound name

(8S,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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]+	365.21228	186.7
[M+Na]+	387.19422	194.2
[M-H]-	363.19772	187.7
[M+NH4]+	382.23882	210.5
[M+K]+	403.16816	188.3
[M+H-H2O]+	347.20226	181.3
[M+HCOO]-	409.20320	192.4
[M+CH3COO]-	423.21885	213.3
[M+Na-2H]-	385.17967	187.3
[M]+	364.20445	180.7
[M]-	364.20555	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.21228

186.7

[M+Na]+

387.19422

194.2

[M-H]-

363.19772

187.7

[M+NH4]+

382.23882

210.5

[M+K]+

403.16816

188.3

[M+H-H2O]+

347.20226

181.3

[M+HCOO]-

409.20320

192.4

[M+CH3COO]-

423.21885

213.3

[M+Na-2H]-

385.17967

187.3

[M]+

364.20445

180.7

[M]-

364.20555

180.7

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

Dtxsid0048765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe