CID 6914305

Adenosylcobyrate

Structural Information

Molecular Formula
C45H66N10O8
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)N)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)N)N2)CCC(=O)N)(C)CC(=O)N
InChI
InChI=1S/C45H66N10O8/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63/h18,23-26,40,52H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63)/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKey
TVEQFRKNFIRXKO-FVLIVPSMSA-N
Compound name
3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

874.50653 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.51381 294.1
[M+Na]+ 897.49575 299.3
[M-H]- 873.49925 293.0
[M+NH4]+ 892.54035 295.8
[M+K]+ 913.46969 292.5
[M+H-H2O]+ 857.50379 271.9
[M+HCOO]- 919.50473 295.7
[M+CH3COO]- 933.52038 297.8
[M+Na-2H]- 895.48120 302.6
[M]+ 874.50598 318.9
[M]- 874.50708 318.9
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.