PubChemLite - 1-pentadecanoyl-2-stearyl-3-myristoleoyl-glycerol (C50H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C50H96O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-45-53-48(46-54-49(51)43-40-37-34-31-28-21-18-15-12-9-6-3)47-55-50(52)44-41-38-35-32-29-23-20-17-14-11-8-5-2/h15,18,48H,4-14,16-17,19-47H2,1-3H3/b18-15-/t48-/m1/s1

InChIKey

OLSSXNRRHDUTHQ-WGIOATGOSA-N

Compound name

[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] pentadecanoate

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]+	777.73305	301.6
[M+Na]+	799.71499	305.4
[M-H]-	775.71849	283.4
[M+NH4]+	794.75959	306.0
[M+K]+	815.68893	312.2
[M+H-H2O]+	759.72303	301.5
[M+HCOO]-	821.72397	300.7
[M+CH3COO]-	835.73962	299.6
[M+Na-2H]-	797.70044	280.7
[M]+	776.72522	302.4
[M]-	776.72632	302.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.73305

301.6

[M+Na]+

799.71499

305.4

[M-H]-

775.71849

283.4

[M+NH4]+

794.75959

306.0

[M+K]+

815.68893

312.2

[M+H-H2O]+

759.72303

301.5

[M+HCOO]-

821.72397

300.7

[M+CH3COO]-

835.73962

299.6

[M+Na-2H]-

797.70044

280.7

[M]+

776.72522

302.4

[M]-

776.72632

302.4

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

1-pentadecanoyl-2-stearyl-3-myristoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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