PubChemLite - Dinosterone (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)C(C)/C=C(\C)/[C@H](C)C(C)C

InChI

InChI=1S/C30H50O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-27H,9-16H2,1-8H3/b19-17+/t20?,21-,22+,23+,24-,25+,26+,27+,29-,30+/m1/s1

InChIKey

VQFPSNWXBZIBRL-WALVZZJISA-N

Compound name

(4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,5R)-4,5,6-trimethylhept-3-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

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]+	427.39345	214.0
[M+Na]+	449.37539	213.9
[M-H]-	425.37889	215.9
[M+NH4]+	444.41999	232.3
[M+K]+	465.34933	207.8
[M+H-H2O]+	409.38343	207.9
[M+HCOO]-	471.38437	215.4
[M+CH3COO]-	485.40002	237.8
[M+Na-2H]-	447.36084	203.3
[M]+	426.38562	205.7
[M]-	426.38672	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

214.0

[M+Na]+

449.37539

213.9

[M-H]-

425.37889

215.9

[M+NH4]+

444.41999

232.3

[M+K]+

465.34933

207.8

[M+H-H2O]+

409.38343

207.9

[M+HCOO]-

471.38437

215.4

[M+CH3COO]-

485.40002

237.8

[M+Na-2H]-

447.36084

203.3

[M]+

426.38562

205.7

[M]-

426.38672

205.7

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

Dinosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe