CID 33217

Brn 2800721

Structural Information

Molecular Formula
C29H30I6N4O8
SMILES
CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I
InChI
InChI=1S/C29H30I6N4O8/c1-3-14(40)36-10-12-20(30)18(28(44)45)24(34)26(22(12)32)38-16(42)8-6-5-7-9-17(43)39-27-23(33)13(11-37-15(41)4-2)21(31)19(25(27)35)29(46)47/h3-11H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)
InChIKey
BTEMSWZIWBJGBC-UHFFFAOYSA-N
Compound name
3-[[7-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-7-oxoheptanoyl]amino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1323.6332 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1324.6405 258.2
[M+Na]+ 1346.6224 363.0
[M-H]- 1322.6259 362.5
[M+NH4]+ 1341.6670 362.4
[M+K]+ 1362.5964 254.8
[M+H-H2O]+ 1306.6305 249.9
[M+HCOO]- 1368.6314 361.2
[M+CH3COO]- 1382.6471 260.7
[M+Na-2H]- 1344.6079 312.9
[M]+ 1323.6327 358.3
[M]- 1323.6337 358.3
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.