PubChemLite - 3,4-o-isopropylidene clindamycin (C21H37ClN2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1CC(N(C1)C)C(=O)NC(C2C3C(C(C(O2)SC)O)OC(O3)(C)C)C(C)Cl

InChI

InChI=1S/C21H37ClN2O5S/c1-7-8-12-9-13(24(5)10-12)19(26)23-14(11(2)22)16-18-17(28-21(3,4)29-18)15(25)20(27-16)30-6/h11-18,20,25H,7-10H2,1-6H3,(H,23,26)

InChIKey

HCPHMGDEJJICGS-UHFFFAOYSA-N

Compound name

N-[2-chloro-1-(7-hydroxy-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

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]+	465.21846	213.5
[M+Na]+	487.20040	216.8
[M-H]-	463.20390	219.1
[M+NH4]+	482.24500	224.1
[M+K]+	503.17434	216.2
[M+H-H2O]+	447.20844	211.1
[M+HCOO]-	509.20938	212.4
[M+CH3COO]-	523.22503	234.5
[M+Na-2H]-	485.18585	205.6
[M]+	464.21063	218.6
[M]-	464.21173	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21846

213.5

[M+Na]+

487.20040

216.8

[M-H]-

463.20390

219.1

[M+NH4]+

482.24500

224.1

[M+K]+

503.17434

216.2

[M+H-H2O]+

447.20844

211.1

[M+HCOO]-

509.20938

212.4

[M+CH3COO]-

523.22503

234.5

[M+Na-2H]-

485.18585

205.6

[M]+

464.21063

218.6

[M]-

464.21173

218.6

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

3,4-o-isopropylidene clindamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe