PubChemLite - Mururin a (C24H16O9)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=C1C3=C4C(=C2)OC5=CC(=O)C(=CC5=C4C=C(O3)O)O)C6=CC(=C(C=C6)O)O)O

InChI

InChI=1S/C24H16O9/c25-13-2-1-9(3-14(13)26)23-17(29)5-12-19(32-23)8-20-22-11(6-21(30)33-24(12)22)10-4-15(27)16(28)7-18(10)31-20/h1-4,6-8,17,23,25-27,29-30H,5H2/t17-,23+/m0/s1

InChIKey

ZNJBHXIWPQEDHM-GAJHUEQPSA-N

Compound name

(16S,17R)-17-(3,4-dihydroxyphenyl)-6,11,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,6,8,10,13(21),14(19)-heptaen-5-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]+	449.08672	202.9
[M+Na]+	471.06866	213.6
[M-H]-	447.07216	210.2
[M+NH4]+	466.11326	208.8
[M+K]+	487.04260	213.5
[M+H-H2O]+	431.07670	192.2
[M+HCOO]-	493.07764	211.0
[M+CH3COO]-	507.09329	211.4
[M+Na-2H]-	469.05411	209.5
[M]+	448.07889	209.8
[M]-	448.07999	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.08672

202.9

[M+Na]+

471.06866

213.6

[M-H]-

447.07216

210.2

[M+NH4]+

466.11326

208.8

[M+K]+

487.04260

213.5

[M+H-H2O]+

431.07670

192.2

[M+HCOO]-

493.07764

211.0

[M+CH3COO]-

507.09329

211.4

[M+Na-2H]-

469.05411

209.5

[M]+

448.07889

209.8

[M]-

448.07999

209.8

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

Mururin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe