PubChemLite - Pseudonocardone b (C26H22O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=C(C=C2)C(=O)C5=C(C4=O)C=CC=C5OC

InChI

InChI=1S/C26H22O10/c1-10-8-11-6-7-13-18(20(28)12-4-3-5-14(34-2)17(12)19(13)27)16(11)15(9-10)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-9,21-24,26,29-31H,1-2H3,(H,32,33)/t21-,22-,23+,24-,26+/m0/s1

InChIKey

AMWRMWBDZWNIIN-TYUWDEHNSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-1-yl)oxyoxane-2-carboxylic acid

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]+	495.12858	211.0
[M+Na]+	517.11052	217.6
[M-H]-	493.11402	216.0
[M+NH4]+	512.15512	216.7
[M+K]+	533.08446	216.8
[M+H-H2O]+	477.11856	201.6
[M+HCOO]-	539.11950	217.4
[M+CH3COO]-	553.13515	241.7
[M+Na-2H]-	515.09597	210.1
[M]+	494.12075	214.3
[M]-	494.12185	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.12858

211.0

[M+Na]+

517.11052

217.6

[M-H]-

493.11402

216.0

[M+NH4]+

512.15512

216.7

[M+K]+

533.08446

216.8

[M+H-H2O]+

477.11856

201.6

[M+HCOO]-

539.11950

217.4

[M+CH3COO]-

553.13515

241.7

[M+Na-2H]-

515.09597

210.1

[M]+

494.12075

214.3

[M]-

494.12185

214.3

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

Pseudonocardone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe