(11-beta)-((11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)thio)acetic acid sodium salt (C23H32O6S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CCC3C2C(C[C@]4(C3CC[C@@]4(C(=O)CSCC(=O)O)O)C)O

InChI

InChI=1S/C23H32O6S/c1-21-7-5-14(24)9-13(21)3-4-15-16-6-8-23(29,18(26)11-30-12-19(27)28)22(16,2)10-17(25)20(15)21/h9,15-17,20,25,29H,3-8,10-12H2,1-2H3,(H,27,28)/t15?,16?,17?,20?,21-,22-,23-/m0/s1

InChIKey

BISACJKFFWCVNW-FXPCMFSJSA-N

Compound name

2-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylacetic 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]+	437.199236	199.8
[M+Na]+	459.181178	203.0
[M-H]-	435.184684	198.6
[M+NH4]+	454.225783	217.8
[M+K]+	475.155118	198.5
[M+H-H2O]+	419.189220	196.9
[M+HCOO]-	481.190161	198.8
[M+CH3COO]-	495.205811	222.8
[M+Na-2H]-	457.166626	199.0
[M]+	436.19141142	198.2
[M]-	436.19250858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.199236

199.8

[M+Na]+

459.181178

203.0

[M-H]-

435.184684

198.6

[M+NH4]+

454.225783

217.8

[M+K]+

475.155118

198.5

[M+H-H2O]+

419.189220

196.9

[M+HCOO]-

481.190161

198.8

[M+CH3COO]-

495.205811

222.8

[M+Na-2H]-

457.166626

199.0

[M]+

436.19141142

198.2

[M]-

436.19250858

198.2

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

(11-beta)-((11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)thio)acetic acid sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe