PubChemLite - 64654-04-2 (C40H78N2O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC=CCCCCCCCCC(CC(=O)OCCN(CCO)CCO)C(=O)OCCN(CCO)CCO

InChI

InChI=1S/C40H78N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(40(48)50-36-30-42(27-33-45)28-34-46)37-39(47)49-35-29-41(25-31-43)26-32-44/h15-16,38,43-46H,2-14,17-37H2,1H3

InChIKey

FXCKXHCXBPMRSP-UHFFFAOYSA-N

Compound name

bis[2-[bis(2-hydroxyethyl)amino]ethyl] 2-tetracos-9-enylbutanedioate

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]+	715.58308	286.5
[M+Na]+	737.56502	291.1
[M-H]-	713.56852	280.3
[M+NH4]+	732.60962	289.7
[M+K]+	753.53896	292.8
[M+H-H2O]+	697.57306	284.4
[M+HCOO]-	759.57400	276.6
[M+CH3COO]-	773.58965	285.3
[M+Na-2H]-	735.55047	266.9
[M]+	714.57525	280.9
[M]-	714.57635	280.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.58308

286.5

[M+Na]+

737.56502

291.1

[M-H]-

713.56852

280.3

[M+NH4]+

732.60962

289.7

[M+K]+

753.53896

292.8

[M+H-H2O]+

697.57306

284.4

[M+HCOO]-

759.57400

276.6

[M+CH3COO]-

773.58965

285.3

[M+Na-2H]-

735.55047

266.9

[M]+

714.57525

280.9

[M]-

714.57635

280.9

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

64654-04-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe