CID 513713

2-[2-[2-[2-[35-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl]-13,35-diazatetradecacyclo[18.16.1.118,21.01,33.04,32.06,30.08,29.010,27.011,15.016,26.022,33.023,31.024,28.025,38]octatriaconta-2,4(32),5,8,10(27),16(26),17,20(37),21,23(31),24(28),25(38),29-tridecaen-13-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=CC8=C9C1=C2C(=C5C6=C71)C4=C1C(=C3)CC3=CC4(C9(C2=C31)CN(C4)CCOCCOCCN(CC(=O)O)CC(=O)O)C=C8
InChI
InChI=1S/C56H56N4O12/c61-38(62)23-58(24-39(63)64)4-8-70-12-11-69-7-3-57-21-36-34-18-31-16-30-15-29-1-2-55-20-33-17-32-19-35(37(36)22-57)47-46(34)48-42(31)43(30)51-52-50(48)49(47)44(32)45(33)54(52)56(55,53(29)51)28-60(27-55)6-10-72-14-13-71-9-5-59(25-40(65)66)26-41(67)68/h1-2,15,18-20,36-37H,3-14,16-17,21-28H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKey
ZZLFKYXJKHYDJK-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[35-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl]-13,35-diazatetradecacyclo[18.16.1.118,21.01,33.04,32.06,30.08,29.010,27.011,15.016,26.022,33.023,31.024,28.025,38]octatriaconta-2,4(32),5,8,10(27),16(26),17,20(37),21,23(31),24(28),25(38),29-tridecaen-13-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

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.39675 337.3
[M+Na]+ 999.37869 343.3
[M-H]- 975.38219 340.0
[M+NH4]+ 994.42329 341.4
[M+K]+ 1015.3526 351.4
[M+H-H2O]+ 959.38673 331.0
[M+HCOO]- 1021.3877 340.7
[M+CH3COO]- 1035.4033 341.4
[M+Na-2H]- 997.36414 331.3
[M]+ 976.38892 360.1
[M]- 976.39002 360.1
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.