PubChemLite - 32385-10-7 (C29H31NO11)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)C)O

InChI

InChI=1S/C29H31NO11/c1-11-24(33)16(30-13(3)32)8-19(40-11)41-18-10-29(38,12(2)31)9-15-21(18)28(37)23-22(26(15)35)25(34)14-6-5-7-17(39-4)20(14)27(23)36/h5-7,11,16,18-19,24,33,35,37-38H,8-10H2,1-4H3,(H,30,32)

InChIKey

UCEMIGLIQIYVAH-UHFFFAOYSA-N

Compound name

N-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]acetamide

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]+	570.19698	228.0
[M+Na]+	592.17892	231.9
[M-H]-	568.18242	231.5
[M+NH4]+	587.22352	232.1
[M+K]+	608.15286	233.1
[M+H-H2O]+	552.18696	219.3
[M+HCOO]-	614.18790	230.5
[M+CH3COO]-	628.20355	260.7
[M+Na-2H]-	590.16437	225.5
[M]+	569.18915	230.1
[M]-	569.19025	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.19698

228.0

[M+Na]+

592.17892

231.9

[M-H]-

568.18242

231.5

[M+NH4]+

587.22352

232.1

[M+K]+

608.15286

233.1

[M+H-H2O]+

552.18696

219.3

[M+HCOO]-

614.18790

230.5

[M+CH3COO]-

628.20355

260.7

[M+Na-2H]-

590.16437

225.5

[M]+

569.18915

230.1

[M]-

569.19025

230.1

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

32385-10-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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