PubChemLite - 6'-exomethylene lovastatin (C24H34O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1CC(=C)C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O

InChI

InChI=1S/C24H34O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,15-16,18-21,23,25H,2,5,8-9,11-13H2,1,3-4H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

CUFUDDFNKHOQEC-HGQWONQESA-N

Compound name

[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate

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]+	403.24791	199.0
[M+Na]+	425.22985	201.4
[M-H]-	401.23335	203.9
[M+NH4]+	420.27445	208.8
[M+K]+	441.20379	198.6
[M+H-H2O]+	385.23789	191.1
[M+HCOO]-	447.23883	207.9
[M+CH3COO]-	461.25448	226.6
[M+Na-2H]-	423.21530	193.4
[M]+	402.24008	196.6
[M]-	402.24118	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

199.0

[M+Na]+

425.22985

201.4

[M-H]-

401.23335

203.9

[M+NH4]+

420.27445

208.8

[M+K]+

441.20379

198.6

[M+H-H2O]+

385.23789

191.1

[M+HCOO]-

447.23883

207.9

[M+CH3COO]-

461.25448

226.6

[M+Na-2H]-

423.21530

193.4

[M]+

402.24008

196.6

[M]-

402.24118

196.6

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

6'-exomethylene lovastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe