PubChemLite - 6,12-tetrahydrolankacidin c (C25H37NO7)

Structural Information

Molecular Formula

SMILES

CC1C2CC(CC/C(=C\CC(CC/C(=C\C(C(C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)O

InChI

InChI=1S/C25H37NO7/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/h6,12,16,18-21,28-29H,7-11,13H2,1-5H3,(H,26,31)/b14-6-,15-12-

InChIKey

CINWLUMXFDGBLU-DZGURXQASA-N

Compound name

N-[(3Z,9Z)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,9-dien-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]+	464.26428	237.0
[M+Na]+	486.24622	233.7
[M-H]-	462.24972	216.2
[M+NH4]+	481.29082	246.2
[M+K]+	502.22016	234.6
[M+H-H2O]+	446.25426	239.2
[M+HCOO]-	508.25520	226.7
[M+CH3COO]-	522.27085	235.0
[M+Na-2H]-	484.23167	237.9
[M]+	463.25645	236.9
[M]-	463.25755	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.26428

237.0

[M+Na]+

486.24622

233.7

[M-H]-

462.24972

216.2

[M+NH4]+

481.29082

246.2

[M+K]+

502.22016

234.6

[M+H-H2O]+

446.25426

239.2

[M+HCOO]-

508.25520

226.7

[M+CH3COO]-

522.27085

235.0

[M+Na-2H]-

484.23167

237.9

[M]+

463.25645

236.9

[M]-

463.25755

236.9

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

6,12-tetrahydrolankacidin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe