PubChemLite - 14-salicyloylcarubicin (C33H31NO13)

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)COC(=O)C6=CC=CC=C6O)O)N)O

InChI

InChI=1S/C33H31NO13/c1-13-27(38)17(34)9-22(46-13)47-20-11-33(44,21(37)12-45-32(43)14-5-2-3-7-18(14)35)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-4-8-19(36)23(15)30(26)41/h2-8,13,17,20,22,27,35-36,38,40,42,44H,9-12,34H2,1H3

InChIKey

AJAHDRMPRTTZMX-UHFFFAOYSA-N

Compound name

[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-hydroxybenzoate

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]+	650.18685	242.8
[M+Na]+	672.16879	247.9
[M-H]-	648.17229	240.6
[M+NH4]+	667.21339	245.0
[M+K]+	688.14273	240.4
[M+H-H2O]+	632.17683	230.0
[M+HCOO]-	694.17777	246.8
[M+CH3COO]-	708.19342	250.7
[M+Na-2H]-	670.15424	266.2
[M]+	649.17902	260.2
[M]-	649.18012	260.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.18685

242.8

[M+Na]+

672.16879

247.9

[M-H]-

648.17229

240.6

[M+NH4]+

667.21339

245.0

[M+K]+

688.14273

240.4

[M+H-H2O]+

632.17683

230.0

[M+HCOO]-

694.17777

246.8

[M+CH3COO]-

708.19342

250.7

[M+Na-2H]-

670.15424

266.2

[M]+

649.17902

260.2

[M]-

649.18012

260.2

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

14-salicyloylcarubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe