CID 25222171

Ioforminol

Structural Information

Molecular Formula
C33H40I6N6O15
SMILES
C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N(CC(CN(C=O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)O)C=O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)
InChIKey
BFVVDRUCXCIALU-UHFFFAOYSA-N
Compound name
5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

176
Patents

1521.682 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1522.6893 323.8
[M+Na]+ 1544.6712 324.1
[M+NH4]+ 1539.7158 324.1
[M+K]+ 1560.6452 323.7
[M-H]- 1520.6747 323.8
[M+Na-2H]- 1542.6567 325.1
[M]+ 1521.6815 324.1
[M]- 1521.6825 324.1
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