PubChemLite - 25-nor-5(10)-dehydroisokarounidiol (C29H44O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C=CC5=C4CC[C@H](C5(C)C)O)C)(C)CO

InChI

InChI=1S/C29H44O2/c1-25(2)21-8-9-22-20(19(21)7-10-24(25)31)11-12-29(6)23-17-26(3,18-30)13-14-27(23,4)15-16-28(22,29)5/h8-9,23-24,30-31H,7,10-18H2,1-6H3/t23-,24-,26-,27-,28-,29+/m1/s1

InChIKey

RLAPPWNRKMRMFF-FHRWRSIDSA-N

Compound name

(3R,6aS,6bS,8aS,11R,12aR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-2,3,7,8,9,10,12,12a,13,14-decahydro-1H-picen-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]+	425.34142	207.6
[M+Na]+	447.32336	213.9
[M-H]-	423.32686	209.6
[M+NH4]+	442.36796	229.9
[M+K]+	463.29730	206.5
[M+H-H2O]+	407.33140	197.0
[M+HCOO]-	469.33234	209.0
[M+CH3COO]-	483.34799	213.5
[M+Na-2H]-	445.30881	208.8
[M]+	424.33359	201.2
[M]-	424.33469	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.34142

207.6

[M+Na]+

447.32336

213.9

[M-H]-

423.32686

209.6

[M+NH4]+

442.36796

229.9

[M+K]+

463.29730

206.5

[M+H-H2O]+

407.33140

197.0

[M+HCOO]-

469.33234

209.0

[M+CH3COO]-

483.34799

213.5

[M+Na-2H]-

445.30881

208.8

[M]+

424.33359

201.2

[M]-

424.33469

201.2

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

25-nor-5(10)-dehydroisokarounidiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe