PubChemLite - N-desmethyl rosuvastatin (C21H26FN3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)NS(=O)(=O)C

InChI

InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m1/s1

InChIKey

DJUKMHIJCDJSIJ-GUFYHEMZSA-N

Compound name

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic 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]+	468.15993	205.4
[M+Na]+	490.14187	208.9
[M-H]-	466.14537	203.8
[M+NH4]+	485.18647	208.5
[M+K]+	506.11581	203.9
[M+H-H2O]+	450.14991	196.0
[M+HCOO]-	512.15085	211.3
[M+CH3COO]-	526.16650	230.8
[M+Na-2H]-	488.12732	201.6
[M]+	467.15210	207.0
[M]-	467.15320	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.15993

205.4

[M+Na]+

490.14187

208.9

[M-H]-

466.14537

203.8

[M+NH4]+

485.18647

208.5

[M+K]+

506.11581

203.9

[M+H-H2O]+

450.14991

196.0

[M+HCOO]-

512.15085

211.3

[M+CH3COO]-

526.16650

230.8

[M+Na-2H]-

488.12732

201.6

[M]+

467.15210

207.0

[M]-

467.15320

207.0

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

N-desmethyl rosuvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe