CID 139596190

5-[n-acetyl-c-[2-acetylimino-2-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-1-hydroxyethyl]carbonimidoyl]-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Structural Information

Molecular Formula
C35H40I6N6O15
SMILES
CC(=O)N=C(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(C(=NC(=O)C)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)O
InChI
InChI=1S/C35H40I6N6O15/c1-11(52)46-29(17-23(36)19(32(59)42-3-13(54)7-48)27(40)20(24(17)37)33(60)43-4-14(55)8-49)31(58)30(47-12(2)53)18-25(38)21(34(61)44-5-15(56)9-50)28(41)22(26(18)39)35(62)45-6-16(57)10-51/h13-16,31,48-51,54-58H,3-10H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
InChIKey
BDYJSDKPYUCVGU-UHFFFAOYSA-N
Compound name
5-[N-acetyl-C-[2-acetylimino-2-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-1-hydroxyethyl]carbonimidoyl]-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

1545.682 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1546.689276 312.5
[M+Na]+ 1568.671218 312.1
[M-H]- 1544.674724 313.0
[M+NH4]+ 1563.715823 312.5
[M+K]+ 1584.645158 311.3
[M+H-H2O]+ 1528.679260 310.0
[M+HCOO]- 1590.680201 312.5
[M+CH3COO]- 1604.695851 312.7
[M+Na-2H]- 1566.656666 316.6
[M]+ 1545.68145142 314.4
[M]- 1545.68254858 314.4
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.