PubChemLite - Zymosterol intermediate 1c (C29H46O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)C)O)C)C

InChI

InChI=1S/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1

InChIKey

GGLAWNOISZYLHT-FICDAWEZSA-N

Compound name

1-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]ethanone

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]+	427.35708	213.0
[M+Na]+	449.33902	214.2
[M-H]-	425.34252	214.3
[M+NH4]+	444.38362	230.8
[M+K]+	465.31296	207.5
[M+H-H2O]+	409.34706	207.0
[M+HCOO]-	471.34800	216.0
[M+CH3COO]-	485.36365	233.4
[M+Na-2H]-	447.32447	204.8
[M]+	426.34925	206.3
[M]-	426.35035	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.35708

213.0

[M+Na]+

449.33902

214.2

[M-H]-

425.34252

214.3

[M+NH4]+

444.38362

230.8

[M+K]+

465.31296

207.5

[M+H-H2O]+

409.34706

207.0

[M+HCOO]-

471.34800

216.0

[M+CH3COO]-

485.36365

233.4

[M+Na-2H]-

447.32447

204.8

[M]+

426.34925

206.3

[M]-

426.35035

206.3

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

Zymosterol intermediate 1c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe