42219-60-3 (C23H32O4S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1[C@@H]([C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)SC)O

InChI

InChI=1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+/m0/s1

InChIKey

NWLBSWATTSRBOV-DFSNYPBXSA-N

Compound name

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

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]+	405.209396	194.1
[M+Na]+	427.191338	200.8
[M-H]-	403.194844	199.6
[M+NH4]+	422.235943	216.5
[M+K]+	443.165278	196.0
[M+H-H2O]+	387.199380	190.6
[M+HCOO]-	449.200321	196.8
[M+CH3COO]-	463.215971	202.5
[M+Na-2H]-	425.176786	192.4
[M]+	404.20157142	192.1
[M]-	404.20266858	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.209396

194.1

[M+Na]+

427.191338

200.8

[M-H]-

403.194844

199.6

[M+NH4]+

422.235943

216.5

[M+K]+

443.165278

196.0

[M+H-H2O]+

387.199380

190.6

[M+HCOO]-

449.200321

196.8

[M+CH3COO]-

463.215971

202.5

[M+Na-2H]-

425.176786

192.4

[M]+

404.20157142

192.1

[M]-

404.20266858

192.1

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

42219-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe