PubChemLite - Malyngamide h (C26H41NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@]12[C@H](O1)CC=C(C2=O)C)OC

InChI

InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1

InChIKey

MNBBBIJBVPWYSD-AIIVTHQSSA-N

Compound name

(E,7S)-7-methoxy-N-[3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]tetradec-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]+	432.31084	209.8
[M+Na]+	454.29278	213.0
[M-H]-	430.29628	213.1
[M+NH4]+	449.33738	216.4
[M+K]+	470.26672	208.9
[M+H-H2O]+	414.30082	202.9
[M+HCOO]-	476.30176	223.9
[M+CH3COO]-	490.31741	236.7
[M+Na-2H]-	452.27823	207.3
[M]+	431.30301	218.8
[M]-	431.30411	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.31084

209.8

[M+Na]+

454.29278

213.0

[M-H]-

430.29628

213.1

[M+NH4]+

449.33738

216.4

[M+K]+

470.26672

208.9

[M+H-H2O]+

414.30082

202.9

[M+HCOO]-

476.30176

223.9

[M+CH3COO]-

490.31741

236.7

[M+Na-2H]-

452.27823

207.3

[M]+

431.30301

218.8

[M]-

431.30411

218.8

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

Malyngamide h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe