PubChemLite - Auramycin d (C29H33NO10)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)C(=O)OC)(C)O)N(C)C)O

InChI

InChI=1S/C29H33NO10/c1-12-24(32)16(30(3)4)10-19(39-12)40-18-11-29(2,37)23(28(36)38-5)14-9-15-22(27(35)21(14)18)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,37H,10-11H2,1-5H3

InChIKey

QJXJRECTYIMQFD-UHFFFAOYSA-N

Compound name

methyl 4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

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]+	556.21773	227.3
[M+Na]+	578.19967	231.8
[M-H]-	554.20317	232.3
[M+NH4]+	573.24427	232.9
[M+K]+	594.17361	233.1
[M+H-H2O]+	538.20771	218.5
[M+HCOO]-	600.20865	231.0
[M+CH3COO]-	614.22430	260.0
[M+Na-2H]-	576.18512	224.5
[M]+	555.20990	230.2
[M]-	555.21100	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.21773

227.3

[M+Na]+

578.19967

231.8

[M-H]-

554.20317

232.3

[M+NH4]+

573.24427

232.9

[M+K]+

594.17361

233.1

[M+H-H2O]+

538.20771

218.5

[M+HCOO]-

600.20865

231.0

[M+CH3COO]-

614.22430

260.0

[M+Na-2H]-

576.18512

224.5

[M]+

555.20990

230.2

[M]-

555.21100

230.2

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

Auramycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe