CID 219087

Technetium tc-99m galtifenin

Structural Information

Molecular Formula
C16H21IN2O5
SMILES
CCC1=C(C(=C(C=C1)I)CC)NC(=O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H21IN2O5/c1-3-10-5-6-12(17)11(4-2)16(10)18-13(20)7-19(8-14(21)22)9-15(23)24/h5-6H,3-4,7-9H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)
InChIKey
DVBXFRSRFUTZTN-UHFFFAOYSA-N
Compound name
2-[carboxymethyl-[2-(2,6-diethyl-3-iodoanilino)-2-oxoethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

448.04953 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.05681 198.6
[M+Na]+ 471.03875 195.4
[M-H]- 447.04225 193.6
[M+NH4]+ 466.08335 205.8
[M+K]+ 487.01269 200.0
[M+H-H2O]+ 431.04679 187.2
[M+HCOO]- 493.04773 213.2
[M+CH3COO]- 507.06338 223.8
[M+Na-2H]- 469.02420 183.2
[M]+ 448.04898 198.2
[M]- 448.05008 198.2
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