PubChemLite - Tracylglycerol(18:0/14:0/14:1) (C49H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h14,17,46H,4-13,15-16,18-45H2,1-3H3/b17-14-/t46-/m1/s1

InChIKey

QNOCBKLVZJHOFS-JPSWPIJQSA-N

Compound name

[(2S)-2-tetradecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

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]+	777.69668	298.6
[M+Na]+	799.67862	303.1
[M-H]-	775.68212	283.7
[M+NH4]+	794.72322	305.7
[M+K]+	815.65256	309.5
[M+H-H2O]+	759.68666	299.4
[M+HCOO]-	821.68760	296.4
[M+CH3COO]-	835.70325	297.9
[M+Na-2H]-	797.66407	278.9
[M]+	776.68885	299.7
[M]-	776.68995	299.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.69668

298.6

[M+Na]+

799.67862

303.1

[M-H]-

775.68212

283.7

[M+NH4]+

794.72322

305.7

[M+K]+

815.65256

309.5

[M+H-H2O]+

759.68666

299.4

[M+HCOO]-

821.68760

296.4

[M+CH3COO]-

835.70325

297.9

[M+Na-2H]-

797.66407

278.9

[M]+

776.68885

299.7

[M]-

776.68995

299.7

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

Tracylglycerol(18:0/14:0/14:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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