CID 33215

Brn 2800769

Structural Information

Molecular Formula
C31H34I6N4O8
SMILES
CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I
InChI
InChI=1S/C31H34I6N4O8/c1-3-16(42)38-12-14-22(32)20(30(46)47)26(36)28(24(14)34)40-18(44)10-8-6-5-7-9-11-19(45)41-29-25(35)15(13-39-17(43)4-2)23(33)21(27(29)37)31(48)49/h3-13H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)
InChIKey
JZOWTSHGRHRPEG-UHFFFAOYSA-N
Compound name
3-[[9-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-9-oxononanoyl]amino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1351.6646 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1352.6719 361.8
[M+Na]+ 1374.6538 363.5
[M-H]- 1350.6573 362.9
[M+NH4]+ 1369.6984 363.0
[M+K]+ 1390.6278 363.0
[M+H-H2O]+ 1334.6619 252.4
[M+HCOO]- 1396.6628 361.7
[M+CH3COO]- 1410.6785 261.2
[M+Na-2H]- 1372.6393 313.5
[M]+ 1351.6641 358.8
[M]- 1351.6651 358.8
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.