CID 23724517

Cobalt-precorrin-4(7-)

Structural Information

Molecular Formula
C44H52N4O16
SMILES
CC1C23C4=C([C@@](C(=N4)CC5=C(C(=C(N5)/C=C\6/[C@H]([C@](C(=CC(=N2)[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C44H52N4O16/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/h15,17,20,23-24,45-46H,5-14,16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b28-15-,31-17?/t20?,23-,24-,41-,42+,43+,44?/m1/s1
InChIKey
GEYFEQTWUCUFPM-KCEOSWRJSA-N
Compound name
3-[(4R,11Z,13S,14S,18S,19S)-4,8,18-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),7,9,11,15,17(24)-heptaen-13-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.3378 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.34508 280.5
[M+Na]+ 915.32702 285.0
[M+NH4]+ 910.37162 283.7
[M+K]+ 931.30096 285.7
[M-H]- 891.33052 279.4
[M+Na-2H]- 913.31247 283.4
[M]+ 892.33725 282.4
[M]- 892.33835 282.4
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.