CID 24771816

Adenosylcobinamide-p

Structural Information

Molecular Formula
C48H74N11O11P
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)OP(=O)(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/C48H74N11O11P/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43/h19,23,26-29,43,56H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69)/b30-19?,39-24?,42-25-/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+/m1/s1
InChIKey
JRMCYGBOSKEHLF-DDLLGDIVSA-N
Compound name
[(2R)-1-[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]propanoylamino]propan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1011.5307 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5380 313.3
[M+Na]+ 1034.5199 317.3
[M-H]- 1010.5234 313.1
[M+NH4]+ 1029.5645 314.4
[M+K]+ 1050.4939 310.5
[M+H-H2O]+ 994.52796 290.0
[M+HCOO]- 1056.5289 313.8
[M+CH3COO]- 1070.5446 315.3
[M+Na-2H]- 1032.5054 322.4
[M]+ 1011.5302 332.7
[M]- 1011.5312 332.7
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.