PubChemLite - Nogalomycin c (C37H47NO14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)OC7C(C(C(C6(O7)C)O)N(C)C)O)O)(C)O)OC)(C)OC)OC

InChI

InChI=1S/C37H47NO14/c1-14-31(46-7)37(4,48-9)32(47-8)34(49-14)50-19-13-35(2,45)12-15-10-16-21(26(41)20(15)19)27(42)22-18(39)11-17-29(23(22)25(16)40)51-33-28(43)24(38(5)6)30(44)36(17,3)52-33/h10-11,14,19,24,28,30-34,39,41,43-45H,12-13H2,1-9H3

InChIKey

NNEGMXMRXKXKMQ-UHFFFAOYSA-N

Compound name

23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

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]+	730.30698	264.5
[M+Na]+	752.28892	267.8
[M-H]-	728.29242	260.6
[M+NH4]+	747.33352	266.0
[M+K]+	768.26286	260.0
[M+H-H2O]+	712.29696	260.3
[M+HCOO]-	774.29790	267.5
[M+CH3COO]-	788.31355	270.8
[M+Na-2H]-	750.27437	289.1
[M]+	729.29915	277.5
[M]-	729.30025	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.30698

264.5

[M+Na]+

752.28892

267.8

[M-H]-

728.29242

260.6

[M+NH4]+

747.33352

266.0

[M+K]+

768.26286

260.0

[M+H-H2O]+

712.29696

260.3

[M+HCOO]-

774.29790

267.5

[M+CH3COO]-

788.31355

270.8

[M+Na-2H]-

750.27437

289.1

[M]+

729.29915

277.5

[M]-

729.30025

277.5

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

Nogalomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe