CID 207761

Brn 0505160

Structural Information

Molecular Formula
C22H28I3N3O5
SMILES
CCC(=O)N(CC)C1=C(C(=C(C(=C1I)C(=O)N2CCC[C@H]2C(=O)O)I)N(CC)C(=O)CC)I
InChI
InChI=1S/C22H28I3N3O5/c1-5-13(29)26(7-3)19-16(23)15(21(31)28-11-9-10-12(28)22(32)33)17(24)20(18(19)25)27(8-4)14(30)6-2/h12H,5-11H2,1-4H3,(H,32,33)/t12-/m0/s1
InChIKey
SLAABVFYPXJEOL-LBPRGKRZSA-N
Compound name
(2S)-1-[3,5-bis[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.9163 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.92358 205.6
[M+Na]+ 817.90552 190.7
[M-H]- 793.90902 198.1
[M+NH4]+ 812.95012 202.6
[M+K]+ 833.87946 205.2
[M+H-H2O]+ 777.91356 192.5
[M+HCOO]- 839.91450 207.2
[M+CH3COO]- 853.93015 258.1
[M+Na-2H]- 815.89097 183.1
[M]+ 794.91575 201.9
[M]- 794.91685 201.9
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.