PubChemLite - Tixocortol (C21H30O4S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CS)O)C)O

InChI

InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

InChIKey

YWDBSCORAARPPF-VWUMJDOOSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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]+	379.19378	187.3
[M+Na]+	401.17572	192.7
[M-H]-	377.17922	188.4
[M+NH4]+	396.22032	209.0
[M+K]+	417.14966	187.6
[M+H-H2O]+	361.18376	183.7
[M+HCOO]-	423.18470	189.3
[M+CH3COO]-	437.20035	194.9
[M+Na-2H]-	399.16117	187.4
[M]+	378.18595	185.0
[M]-	378.18705	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.19378

187.3

[M+Na]+

401.17572

192.7

[M-H]-

377.17922

188.4

[M+NH4]+

396.22032

209.0

[M+K]+

417.14966

187.6

[M+H-H2O]+

361.18376

183.7

[M+HCOO]-

423.18470

189.3

[M+CH3COO]-

437.20035

194.9

[M+Na-2H]-

399.16117

187.4

[M]+

378.18595

185.0

[M]-

378.18705

185.0

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

Tixocortol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe