PubChemLite - Pyralomicin 1a (C20H19Cl2NO7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1OC3=C(C2=O)C=C(N3[C@@H]4C=C([C@H]([C@@H]([C@H]4O)O)OC)CO)Cl)O)Cl

InChI

InChI=1S/C20H19Cl2NO7/c1-7-3-10(21)15(26)13-14(25)9-5-12(22)23(20(9)30-18(7)13)11-4-8(6-24)19(29-2)17(28)16(11)27/h3-5,11,16-17,19,24,26-28H,6H2,1-2H3/t11-,16+,17-,19-/m1/s1

InChIKey

JPPZZIRKTBZEAJ-JLBIYAHBSA-N

Compound name

2,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one

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]+	456.06114	200.9
[M+Na]+	478.04308	216.4
[M+NH4]+	473.08768	206.5
[M+K]+	494.01702	212.4
[M-H]-	454.04658	203.7
[M+Na-2H]-	476.02853	201.9
[M]+	455.05331	204.5
[M]-	455.05441	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.06114

200.9

[M+Na]+

478.04308

216.4

[M+NH4]+

473.08768

206.5

[M+K]+

494.01702

212.4

[M-H]-

454.04658

203.7

[M+Na-2H]-

476.02853

201.9

[M]+

455.05331

204.5

[M]-

455.05441

204.5

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

Pyralomicin 1a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe