PubChemLite - Rosuvastatin methyl ester (C23H30FN3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3/b11-10+/t17-,18-/m1/s1

InChIKey

SUTPUCLJAVPJRS-NDZBKKTDSA-N

Compound name

methyl (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]+	496.19121	213.1
[M+Na]+	518.17315	216.5
[M-H]-	494.17665	214.1
[M+NH4]+	513.21775	216.5
[M+K]+	534.14709	213.3
[M+H-H2O]+	478.18119	203.1
[M+HCOO]-	540.18213	220.4
[M+CH3COO]-	554.19778	240.8
[M+Na-2H]-	516.15860	208.4
[M]+	495.18338	218.4
[M]-	495.18448	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.19121

213.1

[M+Na]+

518.17315

216.5

[M-H]-

494.17665

214.1

[M+NH4]+

513.21775

216.5

[M+K]+

534.14709

213.3

[M+H-H2O]+

478.18119

203.1

[M+HCOO]-

540.18213

220.4

[M+CH3COO]-

554.19778

240.8

[M+Na-2H]-

516.15860

208.4

[M]+

495.18338

218.4

[M]-

495.18448

218.4

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

Rosuvastatin methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe