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]+ 1082.5715 323.3
[M+Na]+ 1104.5534 318.8
[M-H]- 1080.5569 313.0
[M+NH4]+ 1099.5980 317.3
[M+K]+ 1120.5274 302.5
[M+H-H2O]+ 1064.5615 295.4
[M+HCOO]- 1126.5624 317.2
[M+CH3COO]- 1140.5781 326.3
[M+Na-2H]- 1102.5389 326.3
[M]+ 1081.5637 316.0
[M]- 1081.5647 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.