CID 33224

Brn 2800748

Structural Information

Molecular Formula
C30H32I6N4O8
SMILES
CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I
InChI
InChI=1S/C30H32I6N4O8/c1-3-7-15(41)37-11-13-21(31)19(29(45)46)25(35)27(23(13)33)39-17(43)9-5-6-10-18(44)40-28-24(34)14(12-38-16(42)8-4-2)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
CYFXTLHLGOBPLJ-UHFFFAOYSA-N
Compound name
3-[(butanoylamino)methyl]-5-[[6-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1337.6488 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1338.6561 361.6
[M+Na]+ 1360.6380 363.3
[M-H]- 1336.6415 362.7
[M+NH4]+ 1355.6826 362.7
[M+K]+ 1376.6120 362.7
[M+H-H2O]+ 1320.6461 251.2
[M+HCOO]- 1382.6470 361.5
[M+CH3COO]- 1396.6627 261.0
[M+Na-2H]- 1358.6235 313.2
[M]+ 1337.6483 358.6
[M]- 1337.6493 358.6
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.