PubChemLite - Benjaminamide (C42H83NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCC/C=C/CCCCC)O)O)O

InChI

InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1

InChIKey

SOZSUYGVBDXLLZ-HSMPPUOJSA-N

Compound name

(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide

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]+	682.63442	278.5
[M+Na]+	704.61636	280.8
[M-H]-	680.61986	265.9
[M+NH4]+	699.66096	275.5
[M+K]+	720.59030	285.1
[M+H-H2O]+	664.62440	274.3
[M+HCOO]-	726.62534	265.8
[M+CH3COO]-	740.64099	277.2
[M+Na-2H]-	702.60181	257.9
[M]+	681.62659	271.8
[M]-	681.62769	271.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.63442

278.5

[M+Na]+

704.61636

280.8

[M-H]-

680.61986

265.9

[M+NH4]+

699.66096

275.5

[M+K]+

720.59030

285.1

[M+H-H2O]+

664.62440

274.3

[M+HCOO]-

726.62534

265.8

[M+CH3COO]-

740.64099

277.2

[M+Na-2H]-

702.60181

257.9

[M]+

681.62659

271.8

[M]-

681.62769

271.8

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

Benjaminamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe