CID 136662821

Cobalt(ii)-factor iv(6-)

Structural Information

Molecular Formula
C44H50N4O16
SMILES
CC1C23C4=C([C@@](C(=N4)/C=C\5/C(=C(C(=CC6=NC(=CC(=N2)[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)[C@@]([C@@H]6CCC(=O)O)(C)CC(=O)O)N5)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C44H50N4O16/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20/h15-17,20,23-24,45H,5-14,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-15?,27-16-,31-17?/t20?,23-,24-,41-,42+,43+,44?/m1/s1
InChIKey
GUUGLTUOIZABCI-OWBMVWCBSA-N
Compound name
3-[(4R,6Z,13S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-24,25,26,27-tetrazahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,10,12(25),15,17(24)-octaen-18-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.3222 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.32948 278.9
[M+Na]+ 913.31142 283.8
[M+NH4]+ 908.35602 282.3
[M+K]+ 929.28536 284.3
[M-H]- 889.31492 278.2
[M+Na-2H]- 911.29687 282.1
[M]+ 890.32165 281.0
[M]- 890.32275 281.0
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.