PubChemLite - Inotodiol (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](CC=C(C)C)O

InChI

InChI=1S/C30H50O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,24-26,31-32H,10-18H2,1-8H3/t20-,21+,24+,25-,26-,28+,29+,30-/m0/s1

InChIKey

KKWJCGCIAHLFNE-KFPHZHIMSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-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]+	443.38835	214.9
[M+Na]+	465.37029	217.6
[M-H]-	441.37379	215.2
[M+NH4]+	460.41489	235.5
[M+K]+	481.34423	211.0
[M+H-H2O]+	425.37833	209.9
[M+HCOO]-	487.37927	215.9
[M+CH3COO]-	501.39492	234.0
[M+Na-2H]-	463.35574	208.7
[M]+	442.38052	208.8
[M]-	442.38162	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

214.9

[M+Na]+

465.37029

217.6

[M-H]-

441.37379

215.2

[M+NH4]+

460.41489

235.5

[M+K]+

481.34423

211.0

[M+H-H2O]+

425.37833

209.9

[M+HCOO]-

487.37927

215.9

[M+CH3COO]-

501.39492

234.0

[M+Na-2H]-

463.35574

208.7

[M]+

442.38052

208.8

[M]-

442.38162

208.8

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

Inotodiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe