PubChemLite - Lmgl02010317 (C35H64O5)

Structural Information

Molecular Formula

SMILES

[2H]C(OC(=O)CCCCCCC/C=C\CCCCCC)(C(O)(C(OC(=O)CCCCCCC/C=C\CCCCCC)([2H])[2H])[2H])[2H]

InChI

InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/i31D2,32D2,33D

InChIKey

UUCZIVACHUFMPO-SFPQDCRISA-N

Compound name

[1,1,2,3,3-pentadeuterio-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate

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]+	570.51408	240.3
[M+Na]+	592.49602	244.2
[M-H]-	568.49952	230.6
[M+NH4]+	587.54062	243.5
[M+K]+	608.46996	247.4
[M+H-H2O]+	552.50406	235.0
[M+HCOO]-	614.50500	249.6
[M+CH3COO]-	628.52065	257.1
[M+Na-2H]-	590.48147	225.4
[M]+	569.50625	244.0
[M]-	569.50735	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.51408

240.3

[M+Na]+

592.49602

244.2

[M-H]-

568.49952

230.6

[M+NH4]+

587.54062

243.5

[M+K]+

608.46996

247.4

[M+H-H2O]+

552.50406

235.0

[M+HCOO]-

614.50500

249.6

[M+CH3COO]-

628.52065

257.1

[M+Na-2H]-

590.48147

225.4

[M]+

569.50625

244.0

[M]-

569.50735

244.0

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

Lmgl02010317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe