CID 9919743

2-[2-[2-[2-[carboxymethyl-[2-(2-octadecoxyethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-n-[2-(2-octadecoxyethoxy)-2-oxoethyl]anilino]acetic acid

Structural Information

Molecular Formula
C62H104N2O12
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.7589 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.