CID 33212

Brn 2800862

Structural Information

Molecular Formula
C30H32I6N4O11
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C30H32I6N4O11/c1-13(41)37-11-15-21(31)19(29(45)46)25(35)27(23(15)33)39-17(43)3-5-49-7-9-51-10-8-50-6-4-18(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
YDVBPAKLORMETB-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[3-[2-[2-[3-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1385.6335 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1386.6408 310.6
[M+Na]+ 1408.6227 310.8
[M-H]- 1384.6262 310.6
[M+NH4]+ 1403.6673 362.8
[M+K]+ 1424.5967 309.5
[M+H-H2O]+ 1368.6308 308.4
[M+HCOO]- 1430.6317 361.3
[M+CH3COO]- 1444.6474 261.6
[M+Na-2H]- 1406.6082 313.8
[M]+ 1385.6330 312.2
[M]- 1385.6340 312.2
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.