PubChemLite - Palmidin b (C30H22O7)

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=CC=C3O

InChI

InChI=1S/C30H22O7/c1-13-8-17-23(15-4-2-6-19(32)25(15)29(36)27(17)21(34)9-13)24-16-5-3-7-20(33)26(16)30(37)28-18(24)10-14(12-31)11-22(28)35/h2-11,23-24,31-35H,12H2,1H3

InChIKey

AGYHUJLPTURBHW-UHFFFAOYSA-N

Compound name

10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-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]+	495.14385	218.2
[M+Na]+	517.12579	226.6
[M-H]-	493.12929	222.6
[M+NH4]+	512.17039	225.7
[M+K]+	533.09973	220.8
[M+H-H2O]+	477.13383	207.8
[M+HCOO]-	539.13477	225.0
[M+CH3COO]-	553.15042	224.2
[M+Na-2H]-	515.11124	218.0
[M]+	494.13602	218.8
[M]-	494.13712	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14385

218.2

[M+Na]+

517.12579

226.6

[M-H]-

493.12929

222.6

[M+NH4]+

512.17039

225.7

[M+K]+

533.09973

220.8

[M+H-H2O]+

477.13383

207.8

[M+HCOO]-

539.13477

225.0

[M+CH3COO]-

553.15042

224.2

[M+Na-2H]-

515.11124

218.0

[M]+

494.13602

218.8

[M]-

494.13712

218.8

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

Palmidin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe