CID 5159032

105394-74-9

Structural Information

Molecular Formula
C18H21N3O8S
SMILES
C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N=C=S
InChI
InChI=1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)6-14(21(9-17(26)27)10-18(28)29)5-12-1-3-13(4-2-12)19-11-30/h1-4,14H,5-10H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKey
VHMWJVAFPCGUTJ-UHFFFAOYSA-N
Compound name
2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

439.10495 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.11223 195.9
[M+Na]+ 462.09417 196.8
[M+NH4]+ 457.13877 223.8
[M+K]+ 478.06811 196.5
[M-H]- 438.09767 191.8
[M+Na-2H]- 460.07962 194.2
[M]+ 439.10440 194.0
[M]- 439.10550 194.0
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