CID 25246148

Precorrin-5(7-)

Structural Information

Molecular Formula
C45H54N4O17
SMILES
CC(=O)[C@@]12C3=C([C@@](C(=N3)CC4=NC(CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44?,45+/m1/s1
InChIKey
OUPXZNRNMLYOGK-YMEZBZPWSA-N
Compound name
3-[(1R,2S,3S,4Z,7S,17R)-1-acetyl-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

922.3484 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.35568 283.8
[M+Na]+ 945.33762 288.4
[M+NH4]+ 940.38222 287.5
[M+K]+ 961.31156 287.6
[M-H]- 921.34112 283.2
[M+Na-2H]- 943.32307 287.3
[M]+ 922.34785 286.3
[M]- 922.34895 286.3
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.