PubChemLite - Theonellasterol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)C(C)C

InChI

InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-20,22,24-25,27-28,31H,5,8-18H2,1-4,6-7H3/t20-,22+,24-,25+,27+,28+,29-,30+/m1/s1

InChIKey

CVZFQTIJNREPCP-HFLKTIQXSA-N

Compound name

(3S,5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[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]+	427.39345	214.8
[M+Na]+	449.37539	221.4
[M+NH4]+	444.41999	225.9
[M+K]+	465.34933	211.6
[M-H]-	425.37889	216.8
[M+Na-2H]-	447.36084	213.8
[M]+	426.38562	216.4
[M]-	426.38672	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

214.8

[M+Na]+

449.37539

221.4

[M+NH4]+

444.41999

225.9

[M+K]+

465.34933

211.6

[M-H]-

425.37889

216.8

[M+Na-2H]-

447.36084

213.8

[M]+

426.38562

216.4

[M]-

426.38672

216.4

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

Theonellasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe