PubChemLite - 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]+	511.13875	221.3
[M+Na]+	533.12069	229.7
[M-H]-	509.12419	224.8
[M+NH4]+	528.16529	227.6
[M+K]+	549.09463	224.7
[M+H-H2O]+	493.12873	211.3
[M+HCOO]-	555.12967	226.6
[M+CH3COO]-	569.14532	226.8
[M+Na-2H]-	531.10614	220.6
[M]+	510.13092	222.3
[M]-	510.13202	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.13875

221.3

[M+Na]+

533.12069

229.7

[M-H]-

509.12419

224.8

[M+NH4]+

528.16529

227.6

[M+K]+

549.09463

224.7

[M+H-H2O]+

493.12873

211.3

[M+HCOO]-

555.12967

226.6

[M+CH3COO]-

569.14532

226.8

[M+Na-2H]-

531.10614

220.6

[M]+

510.13092

222.3

[M]-

510.13202

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