PubChemLite - Lankacidin c 8-propionate (C28H37NO8)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC\1C/C=C(\C=C/C(CC2C(C(=O)C(C(/C=C(\C=C1)/C)NC(=O)C(=O)C)(C(=O)O2)C)C)O)/C

InChI

InChI=1S/C28H37NO8/c1-7-24(32)36-21-12-9-16(2)8-11-20(31)15-22-18(4)25(33)28(6,27(35)37-22)23(14-17(3)10-13-21)29-26(34)19(5)30/h8-11,13-14,18,20-23,31H,7,12,15H2,1-6H3,(H,29,34)/b11-8-,13-10-,16-9-,17-14-

InChIKey

ZUYMIPHVLJKYCL-QIDDYNLCSA-N

Compound name

[(3Z,5Z,9Z,11Z)-13-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-yl] propanoate

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]+	516.25918	248.4
[M+Na]+	538.24112	245.3
[M-H]-	514.24462	229.1
[M+NH4]+	533.28572	256.1
[M+K]+	554.21506	247.3
[M+H-H2O]+	498.24916	250.0
[M+HCOO]-	560.25010	240.4
[M+CH3COO]-	574.26575	245.0
[M+Na-2H]-	536.22657	249.5
[M]+	515.25135	253.0
[M]-	515.25245	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.25918

248.4

[M+Na]+

538.24112

245.3

[M-H]-

514.24462

229.1

[M+NH4]+

533.28572

256.1

[M+K]+

554.21506

247.3

[M+H-H2O]+

498.24916

250.0

[M+HCOO]-

560.25010

240.4

[M+CH3COO]-

574.26575

245.0

[M+Na-2H]-

536.22657

249.5

[M]+

515.25135

253.0

[M]-

515.25245

253.0

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

Lankacidin c 8-propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe