CID 5280516

Precorrin 2

Structural Information

Molecular Formula
C42H48N4O16
SMILES
C[C@@]\1([C@@H](/C/2=C/C3=N/C(=C\C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/[C@H]([C@]3(C)CC(=O)O)CCC(=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/h14-16,23-24,43-44,46H,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)/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1
InChIKey
CSWLXNNNLVVXKD-ZIBVGKFXSA-N
Compound name
3-[(1Z,2S,3S,4Z,15Z,17S,18S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-2,10,17,21,22,23-hexahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

187
Patents

864.3065 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.31378 268.9
[M+Na]+ 887.29572 273.2
[M-H]- 863.29922 268.5
[M+NH4]+ 882.34032 269.9
[M+K]+ 903.26966 266.3
[M+H-H2O]+ 847.30376 245.8
[M+HCOO]- 909.30470 270.6
[M+CH3COO]- 923.32035 273.4
[M+Na-2H]- 885.28117 264.2
[M]+ 864.30595 284.4
[M]- 864.30705 284.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe