PubChemLite - Malyngamide i (C26H42ClNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42ClNO5/c1-5-6-7-8-10-13-21(32-4)14-11-9-12-15-24(30)28(3)18-20(17-27)26-23(33-26)16-22(29)19(2)25(26)31/h9,11,17,19,21-23,29H,5-8,10,12-16,18H2,1-4H3/b11-9+,20-17-/t19-,21-,22-,23+,26+/m0/s1

InChIKey

ORRFIXSGNXBETO-WQNYIDMUSA-N

Compound name

(E,7S)-N-[(Z)-3-chloro-2-[(1R,3S,4S,6R)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-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]+	484.28243	216.1
[M+Na]+	506.26437	219.5
[M-H]-	482.26787	219.4
[M+NH4]+	501.30897	221.8
[M+K]+	522.23831	214.9
[M+H-H2O]+	466.27241	211.1
[M+HCOO]-	528.27335	223.9
[M+CH3COO]-	542.28900	243.7
[M+Na-2H]-	504.24982	211.3
[M]+	483.27460	227.1
[M]-	483.27570	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.28243

216.1

[M+Na]+

506.26437

219.5

[M-H]-

482.26787

219.4

[M+NH4]+

501.30897

221.8

[M+K]+

522.23831

214.9

[M+H-H2O]+

466.27241

211.1

[M+HCOO]-

528.27335

223.9

[M+CH3COO]-

542.28900

243.7

[M+Na-2H]-

504.24982

211.3

[M]+

483.27460

227.1

[M]-

483.27570

227.1

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

Malyngamide i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe