PubChemLite - 73791-65-8 (C47H91N5O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCN(CCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC)CCC(=O)O

InChI

InChI=1S/C47H91N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(53)50-38-36-48-40-43-52(42-35-47(55)56)44-41-49-37-39-51-46(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,48-49H,3-16,21-44H2,1-2H3,(H,50,53)(H,51,54)(H,55,56)/b19-17-,20-18-

InChIKey

ZDHUXQPJQUWRNC-CLFAGFIQSA-N

Compound name

3-[bis[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl]amino]propanoic acid

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]+	790.71438	312.9
[M+Na]+	812.69632	323.9
[M-H]-	788.69982	309.1
[M+NH4]+	807.74092	313.7
[M+K]+	828.67026	324.4
[M+H-H2O]+	772.70436	308.3
[M+HCOO]-	834.70530	301.8
[M+CH3COO]-	848.72095	314.0
[M+Na-2H]-	810.68177	292.7
[M]+	789.70655	301.2
[M]-	789.70765	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.71438

312.9

[M+Na]+

812.69632

323.9

[M-H]-

788.69982

309.1

[M+NH4]+

807.74092

313.7

[M+K]+

828.67026

324.4

[M+H-H2O]+

772.70436

308.3

[M+HCOO]-

834.70530

301.8

[M+CH3COO]-

848.72095

314.0

[M+Na-2H]-

810.68177

292.7

[M]+

789.70655

301.2

[M]-

789.70765

301.2

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

73791-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe