(3.beta.)-24-thialanost-8-en-3-ol (C29H50OS)

Structural Information

Molecular Formula

SMILES

C[C@H](CCSC(C)C)C1CC[C@@]2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

InChI

InChI=1S/C29H50OS/c1-19(2)31-18-14-20(3)21-11-16-29(8)23-9-10-24-26(4,5)25(30)13-15-27(24,6)22(23)12-17-28(21,29)7/h19-21,24-25,30H,9-18H2,1-8H3/t20-,21?,24?,25?,27?,28?,29+/m1/s1

InChIKey

PYAWAWCFGDSSGC-DTRXNFNWSA-N

Compound name

(14R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-propan-2-ylsulfanylbutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	447.365526	208.3
[M+Na]+	469.347468	211.2
[M-H]-	445.350974	209.3
[M+NH4]+	464.392073	230.0
[M+K]+	485.321408	205.4
[M+H-H2O]+	429.355510	203.3
[M+HCOO]-	491.356451	207.1
[M+CH3COO]-	505.372101	234.9
[M+Na-2H]-	467.332916	204.1
[M]+	446.35770142	206.7
[M]-	446.35879858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.365526

208.3

[M+Na]+

469.347468

211.2

[M-H]-

445.350974

209.3

[M+NH4]+

464.392073

230.0

[M+K]+

485.321408

205.4

[M+H-H2O]+

429.355510

203.3

[M+HCOO]-

491.356451

207.1

[M+CH3COO]-

505.372101

234.9

[M+Na-2H]-

467.332916

204.1

[M]+

446.35770142

206.7

[M]-

446.35879858

206.7

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

(3.beta.)-24-thialanost-8-en-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe