PubChemLite - Pseudonocardone c (C26H22O11)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC)C(=C1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O

InChI

InChI=1S/C26H22O11/c1-9-8-10-6-7-12-16(18(28)11-4-3-5-13(35-2)15(11)17(12)27)14(10)19(29)23(9)36-26-22(32)20(30)21(31)24(37-26)25(33)34/h3-8,20-22,24,26,29-32H,1-2H3,(H,33,34)/t20-,21-,22+,24-,26+/m0/s1

InChIKey

PFYZXYHKMIBQRL-SNYRDRRFSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-hydroxy-8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-2-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]+	511.12348	213.9
[M+Na]+	533.10542	220.3
[M-H]-	509.10892	217.8
[M+NH4]+	528.15002	218.3
[M+K]+	549.07936	220.3
[M+H-H2O]+	493.11346	204.7
[M+HCOO]-	555.11440	218.8
[M+CH3COO]-	569.13005	244.4
[M+Na-2H]-	531.09087	212.4
[M]+	510.11565	217.5
[M]-	510.11675	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.12348

213.9

[M+Na]+

533.10542

220.3

[M-H]-

509.10892

217.8

[M+NH4]+

528.15002

218.3

[M+K]+

549.07936

220.3

[M+H-H2O]+

493.11346

204.7

[M+HCOO]-

555.11440

218.8

[M+CH3COO]-

569.13005

244.4

[M+Na-2H]-

531.09087

212.4

[M]+

510.11565

217.5

[M]-

510.11675

217.5

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

Pseudonocardone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe