CID 513714

2-[2-[2-[2-[25-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl]-4,25-diazatetradecacyclo[18.16.1.118,21.02,6.07,35.09,33.011,32.013,30.016,29.022,36.023,27.023,34.027,31.028,38]octatriaconta-1(36),7(35),8,11(32),12,14,16,18(38),20(37),21,28,30,33-tridecaen-4-yl]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

Structural Information

Molecular Formula
C56H56N4O12
SMILES
C1C2C(CN1CCOCCOCCN(CC(=O)O)CC(=O)O)C3=C4C5=C2C=C6CC7=C8C6=C5C91C4=C2C(=C3)CC3=C2C2=C4C(=C3)C=CC(=C7)C4=C8C29CN(C1)CCOCCOCCN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C56H56N4O12/c61-39(62)23-58(24-40(63)64)4-8-70-12-11-69-7-3-57-21-37-35-19-33-17-31-15-29-1-2-30-16-32-18-34-20-36(38(37)22-57)50-49(35)53-47(33)45(31)51-43(29)44(30)52-46(32)48(34)54(50)56(53)28-60(27-55(51,52)56)6-10-72-14-13-71-9-5-59(25-41(65)66)26-42(67)68/h1-2,15-16,19-20,37-38H,3-14,17-18,21-28H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKey
UDDJHFHSCBJFSY-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[25-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl]-4,25-diazatetradecacyclo[18.16.1.118,21.02,6.07,35.09,33.011,32.013,30.016,29.022,36.023,27.023,34.027,31.028,38]octatriaconta-1(36),7(35),8,11(32),12,14,16,18(38),20(37),21,28,30,33-tridecaen-4-yl]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

976.38947 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.39675 339.8
[M+Na]+ 999.37869 345.3
[M-H]- 975.38219 342.1
[M+NH4]+ 994.42329 343.6
[M+K]+ 1015.3526 353.8
[M+H-H2O]+ 959.38673 333.5
[M+HCOO]- 1021.3877 342.8
[M+CH3COO]- 1035.4033 343.5
[M+Na-2H]- 997.36414 333.6
[M]+ 976.38892 361.5
[M]- 976.39002 361.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.