PubChemLite - Tan-1518 b (C41H45NO15)

Structural Information

Molecular Formula

SMILES

CC/C(=C/C)/C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(C4CC5C(C(=O)C(=C(C5(C(=O)C4=C3O)OC)O)C(=O)N)OC(=O)C6=CC=CC=C6O)(C)OC)O)C

InChI

InChI=1S/C41H45NO15/c1-7-18(8-2)38(51)56-33-17(3)55-26(16-25(33)44)20-13-14-21-27(30(20)45)31(46)28-22(40(21,4)53-5)15-23-34(57-39(52)19-11-9-10-12-24(19)43)32(47)29(37(42)50)36(49)41(23,54-6)35(28)48/h7,9-14,17,22-23,25-26,33-34,43-46,49H,8,15-16H2,1-6H3,(H2,42,50)/b18-7-

InChIKey

IAVBEZSSGOGPSI-WSVATBPTSA-N

Compound name

[3-carbamoyl-8-[5-[(Z)-2-ethylbut-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]-4,6,7-trihydroxy-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 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]+	792.28621	268.7
[M+Na]+	814.26815	273.4
[M-H]-	790.27165	269.2
[M+NH4]+	809.31275	271.2
[M+K]+	830.24209	261.8
[M+H-H2O]+	774.27619	255.9
[M+HCOO]-	836.27713	272.5
[M+CH3COO]-	850.29278	275.7
[M+Na-2H]-	812.25360	294.8
[M]+	791.27838	288.3
[M]-	791.27948	288.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.28621

268.7

[M+Na]+

814.26815

273.4

[M-H]-

790.27165

269.2

[M+NH4]+

809.31275

271.2

[M+K]+

830.24209

261.8

[M+H-H2O]+

774.27619

255.9

[M+HCOO]-

836.27713

272.5

[M+CH3COO]-

850.29278

275.7

[M+Na-2H]-

812.25360

294.8

[M]+

791.27838

288.3

[M]-

791.27948

288.3

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

Tan-1518 b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe