PubChemLite - Sporidesmin (C18H20ClN3O6S2)

Structural Information

Molecular Formula

SMILES

C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O

InChI

InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1

InChIKey

QTONANGUNATZOU-ICTVWZTPSA-N

Compound name

(1R,2R,3S,11R,14R)-6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

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]+	474.05550	190.8
[M+Na]+	496.03744	200.5
[M-H]-	472.04094	185.3
[M+NH4]+	491.08204	211.3
[M+K]+	512.01138	197.6
[M+H-H2O]+	456.04548	190.4
[M+HCOO]-	518.04642	180.7
[M+CH3COO]-	532.06207	197.6
[M+Na-2H]-	494.02289	198.4
[M]+	473.04767	205.8
[M]-	473.04877	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.05550

190.8

[M+Na]+

496.03744

200.5

[M-H]-

472.04094

185.3

[M+NH4]+

491.08204

211.3

[M+K]+

512.01138

197.6

[M+H-H2O]+

456.04548

190.4

[M+HCOO]-

518.04642

180.7

[M+CH3COO]-

532.06207

197.6

[M+Na-2H]-

494.02289

198.4

[M]+

473.04767

205.8

[M]-

473.04877

205.8

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

Sporidesmin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe