PubChemLite - As 1-1 (C38H71NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C\CC/C=C\CCCCCCCCC)O)O

InChI

InChI=1S/C38H71NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-21-18-14-12-10-8-6-4-2/h17,19,24,26,30-36,38,40-45H,3-16,18,20-23,25,27-29H2,1-2H3,(H,39,46)/b19-17-,26-24-

InChIKey

DSCPFMRUDHIMNW-RBIAQBDQSA-N

Compound name

2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetradecanamide

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]+	686.52018	267.6
[M+Na]+	708.50212	269.4
[M-H]-	684.50562	261.9
[M+NH4]+	703.54672	263.7
[M+K]+	724.47606	269.7
[M+H-H2O]+	668.51016	264.7
[M+HCOO]-	730.51110	266.8
[M+CH3COO]-	744.52675	272.6
[M+Na-2H]-	706.48757	247.2
[M]+	685.51235	259.8
[M]-	685.51345	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.52018

267.6

[M+Na]+

708.50212

269.4

[M-H]-

684.50562

261.9

[M+NH4]+

703.54672

263.7

[M+K]+

724.47606

269.7

[M+H-H2O]+

668.51016

264.7

[M+HCOO]-

730.51110

266.8

[M+CH3COO]-

744.52675

272.6

[M+Na-2H]-

706.48757

247.2

[M]+

685.51235

259.8

[M]-

685.51345

259.8

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

As 1-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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