CID 60160562

Precorrin-7(6-)

Structural Information

Molecular Formula
C44H58N4O14
SMILES
CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C
InChI
InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKey
NNXVOJHDIACVHI-DLNMIVMTSA-N
Compound name
3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

866.39496 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.40224 267.1
[M+Na]+ 889.38418 272.5
[M-H]- 865.38768 266.9
[M+NH4]+ 884.42878 268.2
[M+K]+ 905.35812 260.3
[M+H-H2O]+ 849.39222 246.2
[M+HCOO]- 911.39316 269.1
[M+CH3COO]- 925.40881 272.0
[M+Na-2H]- 887.36963 264.7
[M]+ 866.39441 279.8
[M]- 866.39551 279.8
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