PubChemLite - Napyradiomycin c2 (C25H27Cl3O5)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC23C(=O)C4=CC(=C(CC(=C)C(CC1)Cl)C(=C4C(=O)C2(CC(C(O3)(C)C)Cl)Cl)O)O

InChI

InChI=1S/C25H27Cl3O5/c1-12-5-6-16(26)13(2)9-14-17(29)10-15-19(20(14)30)22(32)24(28)11-18(27)23(3,4)33-25(24,8-7-12)21(15)31/h7,10,16,18,29-30H,2,5-6,8-9,11H2,1,3-4H3/b12-7+

InChIKey

TUASWIIAAPWHMO-KPKJPENVSA-N

Compound name

(3E)-7,16,18-trichloro-11,22-dihydroxy-4,19,19-trimethyl-8-methylidene-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,10,12,14(22)-tetraene-15,21-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]+	513.09968	204.9
[M+Na]+	535.08162	215.5
[M+NH4]+	530.12622	214.7
[M+K]+	551.05556	202.2
[M-H]-	511.08512	200.5
[M+Na-2H]-	533.06707	197.6
[M]+	512.09185	205.9
[M]-	512.09295	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.09968

204.9

[M+Na]+

535.08162

215.5

[M+NH4]+

530.12622

214.7

[M+K]+

551.05556

202.2

[M-H]-

511.08512

200.5

[M+Na-2H]-

533.06707

197.6

[M]+

512.09185

205.9

[M]-

512.09295

205.9

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

Napyradiomycin c2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe