PubChemLite - Mevinic acid anion (C23H36O6)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O

InChI

InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1

InChIKey

BOZILQFLQYBIIY-INTXDZFKSA-N

Compound name

(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-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]+	409.25848	200.5
[M+Na]+	431.24042	200.1
[M-H]-	407.24392	198.4
[M+NH4]+	426.28502	209.5
[M+K]+	447.21436	198.0
[M+H-H2O]+	391.24846	193.9
[M+HCOO]-	453.24940	207.6
[M+CH3COO]-	467.26505	223.1
[M+Na-2H]-	429.22587	192.9
[M]+	408.25065	199.6
[M]-	408.25175	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.25848

200.5

[M+Na]+

431.24042

200.1

[M-H]-

407.24392

198.4

[M+NH4]+

426.28502

209.5

[M+K]+

447.21436

198.0

[M+H-H2O]+

391.24846

193.9

[M+HCOO]-

453.24940

207.6

[M+CH3COO]-

467.26505

223.1

[M+Na-2H]-

429.22587

192.9

[M]+

408.25065

199.6

[M]-

408.25175

199.6

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

Mevinic acid anion

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe