PubChemLite - Einecs 258-830-6 (C27H36O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(CC5=CC(=O)CC[C@]45C)SC(=O)C)C)OC1=O

InChI

InChI=1S/C27H36O6S/c1-5-32-23(30)18-14-27(33-24(18)31)11-8-20-22-19(7-10-26(20,27)4)25(3)9-6-17(29)12-16(25)13-21(22)34-15(2)28/h12,18-22H,5-11,13-14H2,1-4H3/t18?,19-,20-,21?,22+,25-,26-,27+/m0/s1

InChIKey

KRLMIXGEJNGQOO-BZUSAFKGSA-N

Compound name

ethyl (8R,9S,10R,13S,14S,17R)-7-acetylsulfanyl-10,13-dimethyl-2',3-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate

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]+	489.23055	213.8
[M+Na]+	511.21249	218.1
[M-H]-	487.21599	219.5
[M+NH4]+	506.25709	232.8
[M+K]+	527.18643	215.1
[M+H-H2O]+	471.22053	210.7
[M+HCOO]-	533.22147	214.9
[M+CH3COO]-	547.23712	237.4
[M+Na-2H]-	509.19794	210.1
[M]+	488.22272	214.9
[M]-	488.22382	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.23055

213.8

[M+Na]+

511.21249

218.1

[M-H]-

487.21599

219.5

[M+NH4]+

506.25709

232.8

[M+K]+

527.18643

215.1

[M+H-H2O]+

471.22053

210.7

[M+HCOO]-

533.22147

214.9

[M+CH3COO]-

547.23712

237.4

[M+Na-2H]-

509.19794

210.1

[M]+

488.22272

214.9

[M]-

488.22382

214.9

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

Einecs 258-830-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe