PubChemLite - Malyngamide n (C26H40ClNO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H40ClNO4/c1-5-6-7-8-10-13-22(31-4)14-11-9-12-15-24(29)28(3)19-21(18-27)26-23(32-26)17-16-20(2)25(26)30/h9,11,16,18,22-23H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t22-,23-,26-/m0/s1

InChIKey

NTWGVTHKTLNPTB-SERKONDUSA-N

Compound name

(E,7S)-N-[(Z)-3-chloro-2-[(1S,6S)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-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]+	466.27188	214.8
[M+Na]+	488.25382	218.8
[M-H]-	464.25732	219.4
[M+NH4]+	483.29842	221.7
[M+K]+	504.22776	214.2
[M+H-H2O]+	448.26186	208.8
[M+HCOO]-	510.26280	225.3
[M+CH3COO]-	524.27845	242.3
[M+Na-2H]-	486.23927	211.3
[M]+	465.26405	226.9
[M]-	465.26515	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.27188

214.8

[M+Na]+

488.25382

218.8

[M-H]-

464.25732

219.4

[M+NH4]+

483.29842

221.7

[M+K]+

504.22776

214.2

[M+H-H2O]+

448.26186

208.8

[M+HCOO]-

510.26280

225.3

[M+CH3COO]-

524.27845

242.3

[M+Na-2H]-

486.23927

211.3

[M]+

465.26405

226.9

[M]-

465.26515

226.9

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

Malyngamide n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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