PubChemLite - 14-salicyloyldaunorubicin (C34H33NO13)

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

InChI

InChI=1S/C34H33NO13/c1-14-28(38)18(35)10-23(47-14)48-21-12-34(44,22(37)13-46-33(43)15-6-3-4-8-19(15)36)11-17-25(21)32(42)27-26(30(17)40)29(39)16-7-5-9-20(45-2)24(16)31(27)41/h3-9,14,18,21,23,28,36,38,40,42,44H,10-13,35H2,1-2H3

InChIKey

KLMZCYMMWMOKFU-UHFFFAOYSA-N

Compound name

[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-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]+	664.20248	247.2
[M+Na]+	686.18442	252.4
[M-H]-	662.18792	245.3
[M+NH4]+	681.22902	249.5
[M+K]+	702.15836	244.1
[M+H-H2O]+	646.19246	234.4
[M+HCOO]-	708.19340	251.2
[M+CH3COO]-	722.20905	254.9
[M+Na-2H]-	684.16987	270.5
[M]+	663.19465	264.8
[M]-	663.19575	264.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.20248

247.2

[M+Na]+

686.18442

252.4

[M-H]-

662.18792

245.3

[M+NH4]+

681.22902

249.5

[M+K]+

702.15836

244.1

[M+H-H2O]+

646.19246

234.4

[M+HCOO]-

708.19340

251.2

[M+CH3COO]-

722.20905

254.9

[M+Na-2H]-

684.16987

270.5

[M]+

663.19465

264.8

[M]-

663.19575

264.8

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

14-salicyloyldaunorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe