PubChemLite - 11,17-dioxa-2,9,14,19-tetraazaheptatriacontanoic acid, 14-butyl-10,18-dioxo-, 2-[butyl[2-[[(octadecylamino)carbonyl]oxy]ethyl]amino]ethyl ester (C62H124N6O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C62H124N6O8/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45-63-59(69)73-55-51-67(49-11-7-3)53-57-75-61(71)65-47-43-39-40-44-48-66-62(72)76-58-54-68(50-12-8-4)52-56-74-60(70)64-46-42-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h5-58H2,1-4H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)

InChIKey

CSPDPHYLCMCSOC-UHFFFAOYSA-N

Compound name

2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate

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]+	1081.9554	364.9
[M+Na]+	1103.9373	375.3
[M-H]-	1079.9408	364.0
[M+NH4]+	1098.9819	375.6
[M+K]+	1119.9113	381.5
[M+H-H2O]+	1063.9454	362.8
[M+HCOO]-	1125.9463	345.2
[M+CH3COO]-	1139.9620	362.4
[M+Na-2H]-	1101.9228	341.5
[M]+	1080.9476	359.2
[M]-	1080.9486	359.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1081.9554

364.9

[M+Na]+

1103.9373

375.3

[M-H]-

1079.9408

364.0

[M+NH4]+

1098.9819

375.6

[M+K]+

1119.9113

381.5

[M+H-H2O]+

1063.9454

362.8

[M+HCOO]-

1125.9463

345.2

[M+CH3COO]-

1139.9620

362.4

[M+Na-2H]-

1101.9228

341.5

[M]+

1080.9476

359.2

[M]-

1080.9486

359.2

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

11,17-dioxa-2,9,14,19-tetraazaheptatriacontanoic acid, 14-butyl-10,18-dioxo-, 2-[butyl[2-[[(octadecylamino)carbonyl]oxy]ethyl]amino]ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe