PubChemLite - N-acetylcarminomycin (C28H29NO11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29NO11/c1-10-23(33)15(29-12(3)31)7-18(39-10)40-17-9-28(38,11(2)30)8-14-20(17)27(37)22-21(25(14)35)24(34)13-5-4-6-16(32)19(13)26(22)36/h4-6,10,15,17-18,23,32-33,35,37-38H,7-9H2,1-3H3,(H,29,31)

InChIKey

LOIHILWNUHRZME-UHFFFAOYSA-N

Compound name

N-[6-[(3-acetyl-3,5,10,12-tetrahydroxy-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]+	556.18138	224.5
[M+Na]+	578.16332	228.4
[M-H]-	554.16682	227.0
[M+NH4]+	573.20792	228.5
[M+K]+	594.13726	229.2
[M+H-H2O]+	538.17136	216.3
[M+HCOO]-	600.17230	225.8
[M+CH3COO]-	614.18795	256.6
[M+Na-2H]-	576.14877	250.6
[M]+	555.17355	224.8
[M]-	555.17465	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.18138

224.5

[M+Na]+

578.16332

228.4

[M-H]-

554.16682

227.0

[M+NH4]+

573.20792

228.5

[M+K]+

594.13726

229.2

[M+H-H2O]+

538.17136

216.3

[M+HCOO]-

600.17230

225.8

[M+CH3COO]-

614.18795

256.6

[M+Na-2H]-

576.14877

250.6

[M]+

555.17355

224.8

[M]-

555.17465

224.8

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

N-acetylcarminomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe