PubChemLite - 68214-54-0 (C61H120N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCN(CCN(CCC(=O)N)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C61H120N4O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-59(67)63-53-55-65(61(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-56-64(54-52-58(62)66)60(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h4-57H2,1-3H3,(H2,62,66)(H,63,67)

InChIKey

KHMHXJUESNCFHC-UHFFFAOYSA-N

Compound name

N-[2-[2-[(3-amino-3-oxopropyl)-octadecanoylamino]ethyl-octadecanoylamino]ethyl]octadecanamide

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]+	973.93825	344.8
[M+Na]+	995.92019	355.2
[M-H]-	971.92369	336.7
[M+NH4]+	990.96479	353.3
[M+K]+	1011.8941	363.5
[M+H-H2O]+	955.92823	343.4
[M+HCOO]-	1017.9292	328.3
[M+CH3COO]-	1031.9448	349.3
[M+Na-2H]-	993.90564	322.9
[M]+	972.93042	339.5
[M]-	972.93152	339.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

973.93825

344.8

[M+Na]+

995.92019

355.2

[M-H]-

971.92369

336.7

[M+NH4]+

990.96479

353.3

[M+K]+

1011.8941

363.5

[M+H-H2O]+

955.92823

343.4

[M+HCOO]-

1017.9292

328.3

[M+CH3COO]-

1031.9448

349.3

[M+Na-2H]-

993.90564

322.9

[M]+

972.93042

339.5

[M]-

972.93152

339.5

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

68214-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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