PubChemLite - Malyngamide r (C30H47ClN2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)/C/C(=C\C(=O)N1[C@@H](C(=CC1=O)OC)CO)/OC)OC

InChI

InChI=1S/C30H47ClN2O7/c1-6-7-8-9-11-14-24(38-3)15-12-10-13-16-28(35)32(2)21-23(20-31)17-25(39-4)18-29(36)33-26(22-34)27(40-5)19-30(33)37/h10,12,18-20,24,26,34H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-,26+/m0/s1

InChIKey

NMCDAOMWRMOQIT-NFXWNFFPSA-N

Compound name

(E,7S)-N-[(E,2Z)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

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]+	583.31448	241.5
[M+Na]+	605.29642	256.3
[M-H]-	581.29992	244.6
[M+NH4]+	600.34102	255.1
[M+K]+	621.27036	251.2
[M+H-H2O]+	565.30446	246.8
[M+HCOO]-	627.30540	246.9
[M+CH3COO]-	641.32105	259.0
[M+Na-2H]-	603.28187	231.8
[M]+	582.30665	243.2
[M]-	582.30775	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.31448

241.5

[M+Na]+

605.29642

256.3

[M-H]-

581.29992

244.6

[M+NH4]+

600.34102

255.1

[M+K]+

621.27036

251.2

[M+H-H2O]+

565.30446

246.8

[M+HCOO]-

627.30540

246.9

[M+CH3COO]-

641.32105

259.0

[M+Na-2H]-

603.28187

231.8

[M]+

582.30665

243.2

[M]-

582.30775

243.2

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

Malyngamide r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe