114967-87-2 (C24H34O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3CC[C@@]4(C(=O)CSCCC(=O)O)O)C

InChI

InChI=1S/C24H34O5S/c1-22-9-5-16(25)13-15(22)3-4-17-18(22)6-10-23(2)19(17)7-11-24(23,29)20(26)14-30-12-8-21(27)28/h13,17-19,29H,3-12,14H2,1-2H3,(H,27,28)/t17?,18?,19?,22-,23-,24-/m0/s1

InChIKey

UAFRGXAWRASUEZ-UMYBXSPQSA-N

Compound name

3-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylpropanoic 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]+	435.219976	202.3
[M+Na]+	457.201918	205.0
[M-H]-	433.205424	202.1
[M+NH4]+	452.246523	220.9
[M+K]+	473.175858	200.1
[M+H-H2O]+	417.209960	198.3
[M+HCOO]-	479.210901	202.5
[M+CH3COO]-	493.226551	224.0
[M+Na-2H]-	455.187366	201.1
[M]+	434.21215142	200.6
[M]-	434.21324858	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.219976

202.3

[M+Na]+

457.201918

205.0

[M-H]-

433.205424

202.1

[M+NH4]+

452.246523

220.9

[M+K]+

473.175858

200.1

[M+H-H2O]+

417.209960

198.3

[M+HCOO]-

479.210901

202.5

[M+CH3COO]-

493.226551

224.0

[M+Na-2H]-

455.187366

201.1

[M]+

434.21215142

200.6

[M]-

434.21324858

200.6

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

114967-87-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe