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 266.7
[M+Na]+ 945.33762 270.6
[M-H]- 921.34112 267.7
[M+NH4]+ 940.38222 267.7
[M+K]+ 961.31156 258.8
[M+H-H2O]+ 905.34566 245.0
[M+HCOO]- 967.34660 268.5
[M+CH3COO]- 981.36225 271.4
[M+Na-2H]- 943.32307 265.3
[M]+ 922.34785 280.9
[M]- 922.34895 280.9
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.