PubChemLite - S-(-)-n-[14-methyl-3-(13-methyl-4z-tetradecenoyloxy)pentadecanoyl]glycine (C33H61NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H61NO5/c1-28(2)22-18-14-10-6-5-7-13-17-21-25-33(38)39-30(26-31(35)34-27-32(36)37)24-20-16-12-9-8-11-15-19-23-29(3)4/h13,17,28-30H,5-12,14-16,18-27H2,1-4H3,(H,34,35)(H,36,37)/b17-13-/t30-/m0/s1

InChIKey

HFBDKDXMZGXWHQ-RLKQKTHKSA-N

Compound name

2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid

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]+	552.46224	246.6
[M+Na]+	574.44418	255.2
[M-H]-	550.44768	241.7
[M+NH4]+	569.48878	253.0
[M+K]+	590.41812	255.3
[M+H-H2O]+	534.45222	247.8
[M+HCOO]-	596.45316	241.9
[M+CH3COO]-	610.46881	258.1
[M+Na-2H]-	572.42963	233.8
[M]+	551.45441	243.8
[M]-	551.45551	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.46224

246.6

[M+Na]+

574.44418

255.2

[M-H]-

550.44768

241.7

[M+NH4]+

569.48878

253.0

[M+K]+

590.41812

255.3

[M+H-H2O]+

534.45222

247.8

[M+HCOO]-

596.45316

241.9

[M+CH3COO]-

610.46881

258.1

[M+Na-2H]-

572.42963

233.8

[M]+

551.45441

243.8

[M]-

551.45551

243.8

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

S-(-)-n-[14-methyl-3-(13-methyl-4z-tetradecenoyloxy)pentadecanoyl]glycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe