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 310.3
[M+Na]+ 1392.6279 363.1
[M-H]- 1368.6314 362.7
[M+NH4]+ 1387.6725 362.8
[M+K]+ 1408.6019 362.5
[M+H-H2O]+ 1352.6360 308.1
[M+HCOO]- 1414.6369 361.4
[M+CH3COO]- 1428.6526 261.4
[M+Na-2H]- 1390.6134 313.6
[M]+ 1369.6382 312.1
[M]- 1369.6392 312.1
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.