CID 5280917

Cobalt-precorrin-6a

Structural Information

Molecular Formula
C44H54N4O16
SMILES
C[C@@]12CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
InChIKey
SOHWQLUTRKYCGZ-YTMGQXKNSA-N
Compound name
3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

894.35345 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.36073 265.6
[M+Na]+ 917.34267 270.0
[M-H]- 893.34617 265.9
[M+NH4]+ 912.38727 266.5
[M+K]+ 933.31661 258.4
[M+H-H2O]+ 877.35071 244.0
[M+HCOO]- 939.35165 267.4
[M+CH3COO]- 953.36730 270.3
[M+Na-2H]- 915.32812 263.2
[M]+ 894.35290 278.9
[M]- 894.35400 278.9
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.