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

5
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

patents stripe