PubChemLite - Isoeuphol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)C1=C2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@]3([C@@]2(CC1)C)C)(C)C)O)C

InChI

InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-26,31H,9,11-19H2,1-8H3/t21-,24+,25-,26+,28+,29-,30-/m1/s1

InChIKey

ISSSGGUZUSDMCE-HDOMBLFPSA-N

Compound name

(3S,5R,8R,9R,10R,14S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,15,16-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]+	427.39345	211.3
[M+Na]+	449.37539	214.8
[M-H]-	425.37889	213.1
[M+NH4]+	444.41999	233.4
[M+K]+	465.34933	207.5
[M+H-H2O]+	409.38343	205.2
[M+HCOO]-	471.38437	214.7
[M+CH3COO]-	485.40002	233.3
[M+Na-2H]-	447.36084	206.0
[M]+	426.38562	205.8
[M]-	426.38672	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

211.3

[M+Na]+

449.37539

214.8

[M-H]-

425.37889

213.1

[M+NH4]+

444.41999

233.4

[M+K]+

465.34933

207.5

[M+H-H2O]+

409.38343

205.2

[M+HCOO]-

471.38437

214.7

[M+CH3COO]-

485.40002

233.3

[M+Na-2H]-

447.36084

206.0

[M]+

426.38562

205.8

[M]-

426.38672

205.8

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

Isoeuphol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe