CID 71984

Iotasul

Structural Information

Molecular Formula
C38H50I6N6O14S
SMILES
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)CCSCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)N(C)CC(CO)O)I)C(=O)N(C)CC(CO)O)I)I)C(=O)N(C)CC(CO)O)I
InChI
InChI=1S/C38H50I6N6O14S/c1-47(9-17(55)13-51)35(61)23-27(39)24(36(62)48(2)10-18(56)14-52)30(42)33(29(23)41)45-21(59)5-7-65-8-6-22(60)46-34-31(43)25(37(63)49(3)11-19(57)15-53)28(40)26(32(34)44)38(64)50(4)12-20(58)16-54/h17-20,51-58H,5-16H2,1-4H3,(H,45,59)(H,46,60)
InChIKey
OQHLOKBHRXMXLD-UHFFFAOYSA-N
Compound name
5-[3-[3-[3,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl]sulfanylpropanoylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

1423
Patents

1607.7374 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1608.7447 314.3
[M+Na]+ 1630.7266 314.3
[M-H]- 1606.7301 315.0
[M+NH4]+ 1625.7712 314.5
[M+K]+ 1646.7006 313.0
[M+H-H2O]+ 1590.7347 311.9
[M+HCOO]- 1652.7356 314.4
[M+CH3COO]- 1666.7513 314.6
[M+Na-2H]- 1628.7121 318.5
[M]+ 1607.7369 317.3
[M]- 1607.7379 317.3
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.