PubChemLite - 6-deoxocathasterone (C28H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C

InChI

InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1

InChIKey

ZHZKWZJLUNXOSN-YUZBOUAZSA-N

Compound name

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	419.38835	213.3
[M+Na]+	441.37029	211.8
[M-H]-	417.37379	212.5
[M+NH4]+	436.41489	230.4
[M+K]+	457.34423	206.4
[M+H-H2O]+	401.37833	207.9
[M+HCOO]-	463.37927	212.2
[M+CH3COO]-	477.39492	230.3
[M+Na-2H]-	439.35574	203.7
[M]+	418.38052	203.6
[M]-	418.38162	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.38835

213.3

[M+Na]+

441.37029

211.8

[M-H]-

417.37379

212.5

[M+NH4]+

436.41489

230.4

[M+K]+

457.34423

206.4

[M+H-H2O]+

401.37833

207.9

[M+HCOO]-

463.37927

212.2

[M+CH3COO]-

477.39492

230.3

[M+Na-2H]-

439.35574

203.7

[M]+

418.38052

203.6

[M]-

418.38162

203.6

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

6-deoxocathasterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe