Malyngamide 3 (C28H47ClN2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)/CC(=O)CC(=O)NC[C@@H](CC(=O)OC)O)OC

InChI

InChI=1S/C28H47ClN2O7/c1-5-6-7-8-10-13-25(37-3)14-11-9-12-15-27(35)31(2)21-22(19-29)16-23(32)17-26(34)30-20-24(33)18-28(36)38-4/h9,11,19,24-25,33H,5-8,10,12-18,20-21H2,1-4H3,(H,30,34)/b11-9+,22-19-/t24-,25+/m1/s1

InChIKey

FGRVZQUFZGRBFK-RBZBVOEWSA-N

Compound name

methyl (3R)-4-[[(Z)-6-chloro-5-[[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]methyl]-3-oxohex-5-enoyl]amino]-3-hydroxybutanoate

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]+	559.314476	240.1
[M+Na]+	581.296418	252.9
[M-H]-	557.299924	246.1
[M+NH4]+	576.341023	253.9
[M+K]+	597.270358	250.7
[M+H-H2O]+	541.304460	244.0
[M+HCOO]-	603.305401	234.4
[M+CH3COO]-	617.321051	257.5
[M+Na-2H]-	579.281866	231.5
[M]+	558.30665142	239.0
[M]-	558.30774858	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.314476

240.1

[M+Na]+

581.296418

252.9

[M-H]-

557.299924

246.1

[M+NH4]+

576.341023

253.9

[M+K]+

597.270358

250.7

[M+H-H2O]+

541.304460

244.0

[M+HCOO]-

603.305401

234.4

[M+CH3COO]-

617.321051

257.5

[M+Na-2H]-

579.281866

231.5

[M]+

558.30665142

239.0

[M]-

558.30774858

239.0

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

Malyngamide 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe