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 269.2
[M+Na]+ 887.29572 273.1
[M-H]- 863.29922 268.5
[M+NH4]+ 882.34032 270.0
[M+K]+ 903.26966 266.1
[M+H-H2O]+ 847.30376 246.2
[M+HCOO]- 909.30470 270.7
[M+CH3COO]- 923.32035 273.5
[M+Na-2H]- 885.28117 264.6
[M]+ 864.30595 283.6
[M]- 864.30705 283.6
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.