PubChemLite - Dp-109 (C62H104N2O12)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)OCCOCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C62H104N2O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-71-45-47-75-61(69)53-63(51-59(65)66)55-39-33-35-41-57(55)73-49-50-74-58-42-36-34-40-56(58)64(52-60(67)68)54-62(70)76-48-46-72-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32,37-38,43-54H2,1-2H3,(H,65,66)(H,67,68)

InChIKey

CVNMKRSQOUAXTO-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[carboxymethyl-[2-(2-octadecoxyethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-N-[2-(2-octadecoxyethoxy)-2-oxoethyl]anilino]acetic 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]+	1069.7662	330.7
[M+Na]+	1091.7481	337.8
[M-H]-	1067.7516	325.7
[M+NH4]+	1086.7927	344.7
[M+K]+	1107.7221	340.8
[M+H-H2O]+	1051.7562	334.0
[M+HCOO]-	1113.7571	326.1
[M+CH3COO]-	1127.7728	345.7
[M+Na-2H]-	1089.7336	309.5
[M]+	1068.7584	334.0
[M]-	1068.7594	334.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1069.7662

330.7

[M+Na]+

1091.7481

337.8

[M-H]-

1067.7516

325.7

[M+NH4]+

1086.7927

344.7

[M+K]+

1107.7221

340.8

[M+H-H2O]+

1051.7562

334.0

[M+HCOO]-

1113.7571

326.1

[M+CH3COO]-

1127.7728

345.7

[M+Na-2H]-

1089.7336

309.5

[M]+

1068.7584

334.0

[M]-

1068.7594

334.0

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

Dp-109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe