PubChemLite - Q4ed6d7a2n (C21H26F2O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)S)O)C)O)F)C)F

InChI

InChI=1S/C21H26F2O4S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/t10-,12+,13+,15+,16+,18+,19+,20+,21+/m1/s1

InChIKey

GLAJUXBOZSWZMM-IDIDPBNYSA-N

Compound name

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

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]+	413.15926	187.6
[M+Na]+	435.14120	196.8
[M-H]-	411.14470	187.3
[M+NH4]+	430.18580	210.3
[M+K]+	451.11514	191.1
[M+H-H2O]+	395.14924	183.2
[M+HCOO]-	457.15018	188.9
[M+CH3COO]-	471.16583	221.5
[M+Na-2H]-	433.12665	188.4
[M]+	412.15143	186.3
[M]-	412.15253	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15926

187.6

[M+Na]+

435.14120

196.8

[M-H]-

411.14470

187.3

[M+NH4]+

430.18580

210.3

[M+K]+

451.11514

191.1

[M+H-H2O]+

395.14924

183.2

[M+HCOO]-

457.15018

188.9

[M+CH3COO]-

471.16583

221.5

[M+Na-2H]-

433.12665

188.4

[M]+

412.15143

186.3

[M]-

412.15253

186.3

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

Q4ed6d7a2n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe