PubChemLite - 3alpha-hydroxy-3,5-dihydromonacolin l carboxylate (C19H32O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)O)O)O

InChI

InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/t11-,12-,14-,15-,16+,17+,18-/m1/s1

InChIKey

MRKCPMGQBNMKTA-GBRHIFDWSA-N

Compound name

(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

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]+	341.23226	183.5
[M+Na]+	363.21420	184.8
[M-H]-	339.21770	180.7
[M+NH4]+	358.25880	195.2
[M+K]+	379.18814	181.5
[M+H-H2O]+	323.22224	177.9
[M+HCOO]-	385.22318	190.6
[M+CH3COO]-	399.23883	208.2
[M+Na-2H]-	361.19965	177.9
[M]+	340.22443	178.9
[M]-	340.22553	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.23226

183.5

[M+Na]+

363.21420

184.8

[M-H]-

339.21770

180.7

[M+NH4]+

358.25880

195.2

[M+K]+

379.18814

181.5

[M+H-H2O]+

323.22224

177.9

[M+HCOO]-

385.22318

190.6

[M+CH3COO]-

399.23883

208.2

[M+Na-2H]-

361.19965

177.9

[M]+

340.22443

178.9

[M]-

340.22553

178.9

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

3alpha-hydroxy-3,5-dihydromonacolin l carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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