PubChemLite - N-(15-methyl-3-(13-methyl-4z-tetradecenoyloxy)-hexadecanoyl)-glycine methyl ester (C35H65NO5)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCC[C@H](CC(=O)NCC(=O)OC)OC(=O)CC/C=C\CCCCCCCC(C)C

InChI

InChI=1S/C35H65NO5/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-32(28-33(37)36-29-35(39)40-5)41-34(38)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h15,19,30-32H,6-14,16-18,20-29H2,1-5H3,(H,36,37)/b19-15-/t32-/m1/s1

InChIKey

MYRZBNIJAADTGN-XJVBFFJFSA-N

Compound name

[(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-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]+	580.49355	255.4
[M+Na]+	602.47549	264.7
[M-H]-	578.47899	250.4
[M+NH4]+	597.52009	264.1
[M+K]+	618.44943	265.6
[M+H-H2O]+	562.48353	257.6
[M+HCOO]-	624.48447	251.7
[M+CH3COO]-	638.50012	265.3
[M+Na-2H]-	600.46094	242.4
[M]+	579.48572	253.8
[M]-	579.48682	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.49355

255.4

[M+Na]+

602.47549

264.7

[M-H]-

578.47899

250.4

[M+NH4]+

597.52009

264.1

[M+K]+

618.44943

265.6

[M+H-H2O]+

562.48353

257.6

[M+HCOO]-

624.48447

251.7

[M+CH3COO]-

638.50012

265.3

[M+Na-2H]-

600.46094

242.4

[M]+

579.48572

253.8

[M]-

579.48682

253.8

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

N-(15-methyl-3-(13-methyl-4z-tetradecenoyloxy)-hexadecanoyl)-glycine methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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