PubChemLite - 35410-28-7 (C22H30O7S)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COS(=O)(=O)C)O)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1

InChIKey

TZEYKLAAPSZABE-CWNVBEKCSA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate

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]+	439.17851	198.0
[M+Na]+	461.16045	203.6
[M-H]-	437.16395	199.0
[M+NH4]+	456.20505	216.8
[M+K]+	477.13439	200.2
[M+H-H2O]+	421.16849	195.2
[M+HCOO]-	483.16943	200.2
[M+CH3COO]-	497.18508	222.8
[M+Na-2H]-	459.14590	202.0
[M]+	438.17068	200.3
[M]-	438.17178	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17851

198.0

[M+Na]+

461.16045

203.6

[M-H]-

437.16395

199.0

[M+NH4]+

456.20505

216.8

[M+K]+

477.13439

200.2

[M+H-H2O]+

421.16849

195.2

[M+HCOO]-

483.16943

200.2

[M+CH3COO]-

497.18508

222.8

[M+Na-2H]-

459.14590

202.0

[M]+

438.17068

200.3

[M]-

438.17178

200.3

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

35410-28-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe