PubChemLite - Lankacidin c (C25H33NO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)O

InChI

InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1

InChIKey

ATDILMLBOZKFGI-JUTMVFGESA-N

Compound name

N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide

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]+	460.23298	236.8
[M+Na]+	482.21492	235.2
[M-H]-	458.21842	217.2
[M+NH4]+	477.25952	246.4
[M+K]+	498.18886	236.2
[M+H-H2O]+	442.22296	238.7
[M+HCOO]-	504.22390	229.3
[M+CH3COO]-	518.23955	234.2
[M+Na-2H]-	480.20037	239.3
[M]+	459.22515	239.3
[M]-	459.22625	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.23298

236.8

[M+Na]+

482.21492

235.2

[M-H]-

458.21842

217.2

[M+NH4]+

477.25952

246.4

[M+K]+

498.18886

236.2

[M+H-H2O]+

442.22296

238.7

[M+HCOO]-

504.22390

229.3

[M+CH3COO]-

518.23955

234.2

[M+Na-2H]-

480.20037

239.3

[M]+

459.22515

239.3

[M]-

459.22625

239.3

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

Lankacidin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe