PubChemLite - Aclacinomycin x (C42H52N2O15)

Structural Information

Molecular Formula

SMILES

CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)N(C)C)O

InChI

InChI=1S/C42H52N2O15/c1-8-42(52)16-28(32-21(34(42)40(51)53-7)12-22-33(37(32)50)36(49)31-20(35(22)48)10-9-11-25(31)45)57-29-14-24(44(5)6)38(18(3)54-29)58-30-15-27(47)39(19(4)55-30)59-41-23(43)13-26(46)17(2)56-41/h9-13,17-19,24,27-30,34,38-39,41,45,47,50,52H,8,14-16,43H2,1-7H3

InChIKey

OHMUKIWRHXAZQS-UHFFFAOYSA-N

Compound name

methyl 4-[5-[5-[(3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-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]+	825.34408	285.5
[M+Na]+	847.32602	288.3
[M-H]-	823.32952	283.3
[M+NH4]+	842.37062	287.3
[M+K]+	863.29996	282.0
[M+H-H2O]+	807.33406	277.9
[M+HCOO]-	869.33500	288.2
[M+CH3COO]-	883.35065	291.1
[M+Na-2H]-	845.31147	314.4
[M]+	824.33625	303.4
[M]-	824.33735	303.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.34408

285.5

[M+Na]+

847.32602

288.3

[M-H]-

823.32952

283.3

[M+NH4]+

842.37062

287.3

[M+K]+

863.29996

282.0

[M+H-H2O]+

807.33406

277.9

[M+HCOO]-

869.33500

288.2

[M+CH3COO]-

883.35065

291.1

[M+Na-2H]-

845.31147

314.4

[M]+

824.33625

303.4

[M]-

824.33735

303.4

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

Aclacinomycin x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe