Palmidin a (C30H22O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)O

InChI

InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3

InChIKey

DJTVMANCSQLMCX-UHFFFAOYSA-N

Compound name

10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-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]+	511.138746	221.3
[M+Na]+	533.120688	229.7
[M-H]-	509.124194	224.8
[M+NH4]+	528.165293	227.6
[M+K]+	549.094628	224.7
[M+H-H2O]+	493.128730	211.3
[M+HCOO]-	555.129671	226.6
[M+CH3COO]-	569.145321	226.8
[M+Na-2H]-	531.106136	220.6
[M]+	510.13092142	222.3
[M]-	510.13201858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.138746

221.3

[M+Na]+

533.120688

229.7

[M-H]-

509.124194

224.8

[M+NH4]+

528.165293

227.6

[M+K]+

549.094628

224.7

[M+H-H2O]+

493.128730

211.3

[M+HCOO]-

555.129671

226.6

[M+CH3COO]-

569.145321

226.8

[M+Na-2H]-

531.106136

220.6

[M]+

510.13092142

222.3

[M]-

510.13201858

222.3

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

Palmidin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe