PubChemLite - Tan-1518 a (C39H41NO15)

Structural Information

Molecular Formula

SMILES

C/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)O)O)C(=O)N)OC(=O)C6=CC=CC=C6O)(C)OC)O)C

InChI

InChI=1S/C39H41NO15/c1-6-15(2)36(49)54-31-16(3)53-24(14-23(31)42)18-11-12-19-25(28(18)43)29(44)26-20(38(19,4)52-5)13-21-32(55-37(50)17-9-7-8-10-22(17)41)30(45)27(35(40)48)34(47)39(21,51)33(26)46/h6-12,16,20-21,23-24,31-32,41-44,47,51H,13-14H2,1-5H3,(H2,40,48)/b15-6-

InChIKey

SNWJINGOFNDVIF-UUASQNMZSA-N

Compound name

[3-carbamoyl-4,4a,6,7-tetrahydroxy-8-[4-hydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]-11-methoxy-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]+	764.25488	262.3
[M+Na]+	786.23682	266.9
[M-H]-	762.24032	262.6
[M+NH4]+	781.28142	264.8
[M+K]+	802.21076	256.3
[M+H-H2O]+	746.24486	249.7
[M+HCOO]-	808.24580	266.2
[M+CH3COO]-	822.26145	269.6
[M+Na-2H]-	784.22227	288.4
[M]+	763.24705	281.6
[M]-	763.24815	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.25488

262.3

[M+Na]+

786.23682

266.9

[M-H]-

762.24032

262.6

[M+NH4]+

781.28142

264.8

[M+K]+

802.21076

256.3

[M+H-H2O]+

746.24486

249.7

[M+HCOO]-

808.24580

266.2

[M+CH3COO]-

822.26145

269.6

[M+Na-2H]-

784.22227

288.4

[M]+

763.24705

281.6

[M]-

763.24815

281.6

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

Tan-1518 a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe