2096984-25-5 (C45H89NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCC)C(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)C(CCCC)CCCCCC)CCCO

InChI

InChI=1S/C45H89NO5/c1-5-9-13-25-34-42(32-11-7-3)44(48)50-40-29-23-19-15-17-21-27-36-46(38-31-39-47)37-28-22-18-16-20-24-30-41-51-45(49)43(33-12-8-4)35-26-14-10-6-2/h42-43,47H,5-41H2,1-4H3

InChIKey

WKWZZCCOOBPOOA-UHFFFAOYSA-N

Compound name

9-[9-(2-butyloctanoyloxy)nonyl-(3-hydroxypropyl)amino]nonyl 2-butyloctanoate

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]+	724.681376	293.9
[M+Na]+	746.663318	299.9
[M-H]-	722.666824	282.0
[M+NH4]+	741.707923	300.2
[M+K]+	762.637258	305.1
[M+H-H2O]+	706.671360	294.3
[M+HCOO]-	768.672301	287.0
[M+CH3COO]-	782.687951	293.9
[M+Na-2H]-	744.648766	275.0
[M]+	723.67355142	292.6
[M]-	723.67464858	292.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.681376

293.9

[M+Na]+

746.663318

299.9

[M-H]-

722.666824

282.0

[M+NH4]+

741.707923

300.2

[M+K]+

762.637258

305.1

[M+H-H2O]+

706.671360

294.3

[M+HCOO]-

768.672301

287.0

[M+CH3COO]-

782.687951

293.9

[M+Na-2H]-

744.648766

275.0

[M]+

723.67355142

292.6

[M]-

723.67464858

292.6

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

2096984-25-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe