CID 214993

Brn 0466481

Structural Information

Molecular Formula
C18H16I4N2O6
SMILES
C1C[C@H](N(C1)C(=O)C2=C(C(=C(C(=C2I)I)C(=O)N3CCC[C@H]3C(=O)O)I)I)C(=O)O
InChI
InChI=1S/C18H16I4N2O6/c19-11-9(15(25)23-5-1-3-7(23)17(27)28)12(20)14(22)10(13(11)21)16(26)24-6-2-4-8(24)18(29)30/h7-8H,1-6H2,(H,27,28)(H,29,30)/t7-,8-/m0/s1
InChIKey
PJKZAUDHQNSPKH-YUMQZZPRSA-N
Compound name
(2S)-1-[4-[(2S)-2-carboxypyrrolidine-1-carbonyl]-2,3,5,6-tetraiodobenzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

863.7187 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.72598 195.8
[M+Na]+ 886.70792 180.7
[M-H]- 862.71142 188.9
[M+NH4]+ 881.75252 191.6
[M+K]+ 902.68186 194.5
[M+H-H2O]+ 846.71596 184.9
[M+HCOO]- 908.71690 192.1
[M+CH3COO]- 922.73255 249.4
[M+Na-2H]- 884.69337 174.1
[M]+ 863.71815 188.7
[M]- 863.71925 188.7
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.