3'alpha-isopravastatin (C23H36O7)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@H](C[C@H](CC(=O)O)O)O)C)O

InChI

InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16+,17+,18-,19+,20-,22-/m0/s1

InChIKey

HIZIJHNJVQOXLO-YMUQFYNDSA-N

Compound name

(3R,5R)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-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]+	425.253376	202.3
[M+Na]+	447.235318	202.1
[M-H]-	423.238824	199.1
[M+NH4]+	442.279923	210.1
[M+K]+	463.209258	200.3
[M+H-H2O]+	407.243360	196.0
[M+HCOO]-	469.244301	208.0
[M+CH3COO]-	483.259951	224.8
[M+Na-2H]-	445.220766	193.9
[M]+	424.24555142	201.4
[M]-	424.24664858	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.253376

202.3

[M+Na]+

447.235318

202.1

[M-H]-

423.238824

199.1

[M+NH4]+

442.279923

210.1

[M+K]+

463.209258

200.3

[M+H-H2O]+

407.243360

196.0

[M+HCOO]-

469.244301

208.0

[M+CH3COO]-

483.259951

224.8

[M+Na-2H]-

445.220766

193.9

[M]+

424.24555142

201.4

[M]-

424.24664858

201.4

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

3'alpha-isopravastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe