CID 52940239

Precorrin-6y(6-)

Structural Information

Molecular Formula
C44H56N4O16
SMILES
C[C@]1([C@H]([C@@H]2[C@]3([C@@]([C@@H](/C(=C/C4=NC(=C([C@]4(C)CC(=O)O)CCC(=O)O)CC5(C(=C(C(=N5)C=C1N2)CCC(=O)O)CC(=O)O)C)/N3)CCC(=O)O)(C)CC(=O)O)C)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C44H56N4O16/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/h16-17,23,25,39,46,48H,6-15,18-20H2,1-5H3,(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-,29-16?/t23-,25+,39-,40-,41+,42+,43?,44+/m1/s1
InChIKey
UZVGLSZJXWVSGT-PVZLXOMVSA-N
Compound name
3-[(1R,2S,3S,4Z,7S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

896.36914 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.37642 268.6
[M+Na]+ 919.35836 272.3
[M-H]- 895.36186 268.3
[M+NH4]+ 914.40296 269.1
[M+K]+ 935.33230 261.8
[M+H-H2O]+ 879.36640 246.8
[M+HCOO]- 941.36734 269.9
[M+CH3COO]- 955.38299 272.8
[M+Na-2H]- 917.34381 266.0
[M]+ 896.36859 280.1
[M]- 896.36969 280.1
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.