CID 23724513

Cobalt-precorrin-2(8-)

Structural Information

Molecular Formula
C42H48N4O16
SMILES
C[C@@]\1([C@@H](C2=N/C1=C\C3=N/C(=C\C4=C(C(=C(N4)CC5=C(C(C(=C2)N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,21,23-24,43-44H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b27-14?,31-15-,32-16-/t21?,23-,24-,41+,42+/m1/s1
InChIKey
CIRPSYHRQCKWTD-SKUQLJJDSA-N
Compound name
3-[(2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-2,7,15,18,23,24-hexahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.3065 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.31378 284.5
[M+Na]+ 887.29572 291.2
[M+NH4]+ 882.34032 288.9
[M+K]+ 903.26966 288.8
[M-H]- 863.29922 284.6
[M+Na-2H]- 885.28117 287.2
[M]+ 864.30595 287.7
[M]- 864.30705 287.7
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.