PubChemLite - Compactin diol lactone (C18H26O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O

InChI

InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1

InChIKey

WWSNTLOVYSRDEL-DZSDEGEFSA-N

Compound name

(4R,6R)-6-[2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

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]+	307.19038	173.2
[M+Na]+	329.17232	177.1
[M-H]-	305.17582	177.4
[M+NH4]+	324.21692	186.5
[M+K]+	345.14626	174.0
[M+H-H2O]+	289.18036	166.0
[M+HCOO]-	351.18130	184.2
[M+CH3COO]-	365.19695	202.9
[M+Na-2H]-	327.15777	172.9
[M]+	306.18255	167.8
[M]-	306.18365	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.19038

173.2

[M+Na]+

329.17232

177.1

[M-H]-

305.17582

177.4

[M+NH4]+

324.21692

186.5

[M+K]+

345.14626

174.0

[M+H-H2O]+

289.18036

166.0

[M+HCOO]-

351.18130

184.2

[M+CH3COO]-

365.19695

202.9

[M+Na-2H]-

327.15777

172.9

[M]+

306.18255

167.8

[M]-

306.18365

167.8

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

Compactin diol lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe