PubChemLite - Rosuvastatine (C24H32FN3O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C[C@@H](C[C@@H](/C=C/C1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O)O

InChI

InChI=1S/C24H32FN3O6S/c1-6-34-21(31)14-19(30)13-18(29)11-12-20-22(15(2)3)26-24(28(4)35(5,32)33)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18-19,29-30H,6,13-14H2,1-5H3/b12-11+/t18-,19-/m1/s1

InChIKey

MSHKEMUMXTZIIT-MCBHFWOFSA-N

Compound name

ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

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]+	510.20688	217.4
[M+Na]+	532.18882	220.2
[M-H]-	508.19232	218.1
[M+NH4]+	527.23342	220.1
[M+K]+	548.16276	216.9
[M+H-H2O]+	492.19686	207.1
[M+HCOO]-	554.19780	224.3
[M+CH3COO]-	568.21345	243.6
[M+Na-2H]-	530.17427	212.2
[M]+	509.19905	223.0
[M]-	509.20015	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.20688

217.4

[M+Na]+

532.18882

220.2

[M-H]-

508.19232

218.1

[M+NH4]+

527.23342

220.1

[M+K]+

548.16276

216.9

[M+H-H2O]+

492.19686

207.1

[M+HCOO]-

554.19780

224.3

[M+CH3COO]-

568.21345

243.6

[M+Na-2H]-

530.17427

212.2

[M]+

509.19905

223.0

[M]-

509.20015

223.0

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

Rosuvastatine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe