CID 39906

Brn 2800842

Structural Information

Molecular Formula
C30H32I6N4O10
SMILES
CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I
InChI
InChI=1S/C30H32I6N4O10/c1-3-15(41)37-11-13-21(31)19(29(45)46)25(35)27(23(13)33)39-17(43)5-7-49-9-10-50-8-6-18(44)40-28-24(34)14(12-38-16(42)4-2)22(32)20(26(28)36)30(47)48/h3-12H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)(H,45,46)(H,47,48)
InChIKey
MQTYKIAZPLAFMZ-UHFFFAOYSA-N
Compound name
3-[3-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-3-oxopropoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1369.6387 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1370.6460 279.4
[M+Na]+ 1392.6279 279.8
[M+NH4]+ 1387.6725 279.5
[M+K]+ 1408.6019 279.8
[M-H]- 1368.6314 279.6
[M+Na-2H]- 1390.6134 323.6
[M]+ 1369.6382 279.5
[M]- 1369.6392 279.5
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.