CID 6918239

Iofratol

Structural Information

Molecular Formula
C31H36I6N6O13
SMILES
C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NCC(CNC(=O)C2=C(C(=C(C(=C2I)NC(=O)[C@H](C)O)I)C(=O)NC(CO)CO)I)O)I)O
InChI
InChI=1S/C31H36I6N6O13/c1-9(48)26(51)42-24-20(34)14(18(32)16(22(24)36)30(55)40-11(5-44)6-45)28(53)38-3-13(50)4-39-29(54)15-19(33)17(31(56)41-12(7-46)8-47)23(37)25(21(15)35)43-27(52)10(2)49/h9-13,44-50H,3-8H2,1-2H3,(H,38,53)(H,39,54)(H,40,55)(H,41,56)(H,42,51)(H,43,52)/t9-,10-/m0/s1
InChIKey
NNZBBKHCMKTQJQ-UWVGGRQHSA-N
Compound name
3-N-(1,3-dihydroxypropan-2-yl)-1-N-[3-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

460
Patents

1461.6609 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1462.6682 323.2
[M+Na]+ 1484.6501 323.5
[M+NH4]+ 1479.6947 323.5
[M+K]+ 1500.6241 323.0
[M-H]- 1460.6536 323.2
[M+Na-2H]- 1482.6356 324.5
[M]+ 1461.6604 323.4
[M]- 1461.6614 323.4
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