CID 207381

Brn 1232895

Structural Information

Molecular Formula
C18H20I4N2O5
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)I)C(=O)N2CCOCC2)I)I
InChI
InChI=1S/C18H20I4N2O5/c1-8(2)7-9(18(27)28)23-16(25)10-12(19)14(21)11(15(22)13(10)20)17(26)24-3-5-29-6-4-24/h8-9H,3-7H2,1-2H3,(H,23,25)(H,27,28)/t9-/m0/s1
InChIKey
KRESJWQYGJMUMA-VIFPVBQESA-N
Compound name
(2S)-4-methyl-2-[[2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.7551 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.76238 207.3
[M+Na]+ 874.74432 191.0
[M-H]- 850.74782 199.6
[M+NH4]+ 869.78892 201.7
[M+K]+ 890.71826 205.7
[M+H-H2O]+ 834.75236 195.1
[M+HCOO]- 896.75330 203.1
[M+CH3COO]- 910.76895 251.6
[M+Na-2H]- 872.72977 185.8
[M]+ 851.75455 200.3
[M]- 851.75565 200.3
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.