CID 443264

Cobalt-precorrin-8(6-)

Structural Information

Molecular Formula
C45H60N4O14
SMILES
CC1C2=N[C@@](CC3=C([C@](C(=C(C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)C)N3)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C
InChI
InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,26-27,40,46H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t21?,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1
InChIKey
IVPCNUCHCADEDN-JMRHJJHMSA-N
Compound name
3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethyl-3,10,15,18,19,22-hexahydrocorrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.4106 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.41788 278.6
[M+Na]+ 903.39982 282.2
[M+NH4]+ 898.44442 281.2
[M+K]+ 919.37376 281.9
[M-H]- 879.40332 276.7
[M+Na-2H]- 901.38527 279.8
[M]+ 880.41005 279.9
[M]- 880.41115 279.9
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.