CID 3063260

100311-02-2

Structural Information

Molecular Formula
C33H40I6N6O14
SMILES
CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C33H40I6N6O14/c1-44(28-24(36)18(30(56)40-4-12(50)8-46)22(34)19(25(28)37)31(57)41-5-13(51)9-47)16(54)3-17(55)45(2)29-26(38)20(32(58)42-6-14(52)10-48)23(35)21(27(29)39)33(59)43-7-15(53)11-49/h12-15,46-53H,3-11H2,1-2H3,(H,40,56)(H,41,57)(H,42,58)(H,43,59)
InChIKey
BNZPTPGBZTZFNB-UHFFFAOYSA-N
Compound name
5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-3-oxopropanoyl]-methylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1505.6871 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1506.6944 323.7
[M+Na]+ 1528.6763 324.0
[M+NH4]+ 1523.7209 324.0
[M+K]+ 1544.6503 323.6
[M-H]- 1504.6798 323.7
[M+Na-2H]- 1526.6618 325.0
[M]+ 1505.6866 324.0
[M]- 1505.6876 324.0
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.