CID 33209

Brn 2800708

Structural Information

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

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1338.6561 279.2
[M+Na]+ 1360.6380 279.7
[M+NH4]+ 1355.6826 279.3
[M+K]+ 1376.6120 279.6
[M-H]- 1336.6415 279.4
[M+Na-2H]- 1358.6235 279.3
[M]+ 1337.6483 279.3
[M]- 1337.6493 279.3
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.