PubChemLite - Pseudonocardone a (C26H24O10)

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(C4O)C=CC=C5OC

InChI

InChI=1S/C26H24O10/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/h3-9,20-24,26,28-31H,1-2H3,(H,32,33)/t20?,21-,22-,23+,24-,26+/m0/s1

InChIKey

WFMULYCBFJRRNC-JJVNDNEESA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(12-hydroxy-8-methoxy-3-methyl-7-oxo-12H-benzo[a]anthracen-1-yl)oxy]oxane-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]+	497.14421	212.5
[M+Na]+	519.12615	218.3
[M-H]-	495.12965	216.1
[M+NH4]+	514.17075	217.5
[M+K]+	535.10009	217.6
[M+H-H2O]+	479.13419	203.3
[M+HCOO]-	541.13513	217.2
[M+CH3COO]-	555.15078	240.6
[M+Na-2H]-	517.11160	211.2
[M]+	496.13638	214.9
[M]-	496.13748	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.14421

212.5

[M+Na]+

519.12615

218.3

[M-H]-

495.12965

216.1

[M+NH4]+

514.17075

217.5

[M+K]+

535.10009

217.6

[M+H-H2O]+

479.13419

203.3

[M+HCOO]-

541.13513

217.2

[M+CH3COO]-

555.15078

240.6

[M+Na-2H]-

517.11160

211.2

[M]+

496.13638

214.9

[M]-

496.13748

214.9

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

Pseudonocardone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe