PubChemLite - Parguerene (C26H39NO2)

Structural Information

Molecular Formula

SMILES

C[C@@H](CO)NC(=O)/C(=C/C/C=C(\C)/CCCC(C)C/C=C/CC1=CC=CC=C1)/C

InChI

InChI=1S/C26H39NO2/c1-21(12-8-9-19-25-17-6-5-7-18-25)13-10-14-22(2)15-11-16-23(3)26(29)27-24(4)20-28/h5-9,15-18,21,24,28H,10-14,19-20H2,1-4H3,(H,27,29)/b9-8+,22-15+,23-16+/t21?,24-/m0/s1

InChIKey

WPEONPKBEAMEPE-JJJYXDOVSA-N

Compound name

(2E,5E,12E)-N-[(2S)-1-hydroxypropan-2-yl]-2,6,10-trimethyl-14-phenyltetradeca-2,5,12-trienamide

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]+	398.30535	209.3
[M+Na]+	420.28729	208.3
[M-H]-	396.29079	208.7
[M+NH4]+	415.33189	218.9
[M+K]+	436.26123	202.6
[M+H-H2O]+	380.29533	201.0
[M+HCOO]-	442.29627	223.9
[M+CH3COO]-	456.31192	226.9
[M+Na-2H]-	418.27274	202.1
[M]+	397.29752	209.3
[M]-	397.29862	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.30535

209.3

[M+Na]+

420.28729

208.3

[M-H]-

396.29079

208.7

[M+NH4]+

415.33189

218.9

[M+K]+

436.26123

202.6

[M+H-H2O]+

380.29533

201.0

[M+HCOO]-

442.29627

223.9

[M+CH3COO]-

456.31192

226.9

[M+Na-2H]-

418.27274

202.1

[M]+

397.29752

209.3

[M]-

397.29862

209.3

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

Parguerene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe