PubChemLite - 337-02-0 (C21H29FO6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O)F

InChI

InChI=1S/C21H29FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h7,13-16,23,25-26,28H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

InChIKey

SXQQMCLQCSKJNC-OBYCQNJPSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-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]+	397.20210	192.4
[M+Na]+	419.18404	199.6
[M-H]-	395.18754	190.9
[M+NH4]+	414.22864	213.7
[M+K]+	435.15798	194.0
[M+H-H2O]+	379.19208	188.5
[M+HCOO]-	441.19302	195.3
[M+CH3COO]-	455.20867	215.2
[M+Na-2H]-	417.16949	193.0
[M]+	396.19427	186.8
[M]-	396.19537	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20210

192.4

[M+Na]+

419.18404

199.6

[M-H]-

395.18754

190.9

[M+NH4]+

414.22864

213.7

[M+K]+

435.15798

194.0

[M+H-H2O]+

379.19208

188.5

[M+HCOO]-

441.19302

195.3

[M+CH3COO]-

455.20867

215.2

[M+Na-2H]-

417.16949

193.0

[M]+

396.19427

186.8

[M]-

396.19537

186.8

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

337-02-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe