CID 155906810

Gs-9555

Structural Information

Molecular Formula
C47H83N7O21
SMILES
C1CN(CCN(CCN(CCN1CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C47H83N7O21/c55-41(3-6-54-43(57)1-2-44(54)58)48-4-15-65-17-19-67-21-23-69-25-27-71-29-31-73-33-35-75-36-34-74-32-30-72-28-26-70-24-22-68-20-18-66-16-5-49-42(56)37-50-7-9-51(38-45(59)60)11-13-53(40-47(63)64)14-12-52(10-8-50)39-46(61)62/h1-2H,3-40H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)(H,63,64)
InChIKey
MCACDUFDKFECNZ-UHFFFAOYSA-N
Compound name
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1081.5642 Da
Monoisotopic Mass

-11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.571476 323.3
[M+Na]+ 1104.553418 318.8
[M-H]- 1080.556924 313.0
[M+NH4]+ 1099.598023 317.3
[M+K]+ 1120.527358 302.5
[M+H-H2O]+ 1064.561460 295.4
[M+HCOO]- 1126.562401 317.2
[M+CH3COO]- 1140.578051 326.3
[M+Na-2H]- 1102.538866 326.3
[M]+ 1081.56365142 316.0
[M]- 1081.56474858 316.0
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.