PubChemLite - Methost-8-enol (C28H48O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C

InChI

InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1

InChIKey

SCEZIHJVTBQOLS-YIJYGBTNSA-N

Compound name

(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-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]+	401.37778	207.6
[M+Na]+	423.35972	215.1
[M+NH4]+	418.40432	219.5
[M+K]+	439.33366	204.9
[M-H]-	399.36322	210.2
[M+Na-2H]-	421.34517	207.6
[M]+	400.36995	209.6
[M]-	400.37105	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.37778

207.6

[M+Na]+

423.35972

215.1

[M+NH4]+

418.40432

219.5

[M+K]+

439.33366

204.9

[M-H]-

399.36322

210.2

[M+Na-2H]-

421.34517

207.6

[M]+

400.36995

209.6

[M]-

400.37105

209.6

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

Methost-8-enol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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