CID 3724

Iodixanol

Structural Information

Molecular Formula
C35H44I6N6O15
SMILES
CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
InChIKey
NBQNWMBBSKPBAY-UHFFFAOYSA-N
Compound name
5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1539
References

23309
Patents

1549.7133 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1550.7206 312.8
[M+Na]+ 1572.7025 312.5
[M-H]- 1548.7060 313.4
[M+NH4]+ 1567.7471 312.9
[M+K]+ 1588.6765 311.7
[M+H-H2O]+ 1532.7106 310.3
[M+HCOO]- 1594.7115 312.9
[M+CH3COO]- 1608.7272 313.0
[M+Na-2H]- 1570.6880 316.9
[M]+ 1549.7128 314.8
[M]- 1549.7138 314.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe