CID 37336

Hbed

Structural Information

Molecular Formula
C20H24N2O6
SMILES
C1=CC=C(C(=C1)CN(CCN(CC2=CC=CC=C2O)CC(=O)O)CC(=O)O)O
InChI
InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
InChIKey
GRUVVLWKPGIYEG-UHFFFAOYSA-N
Compound name
2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

61
References

6345
Patents

388.16342 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17070 190.2
[M+Na]+ 411.15264 191.7
[M-H]- 387.15614 193.3
[M+NH4]+ 406.19724 198.5
[M+K]+ 427.12658 190.2
[M+H-H2O]+ 371.16068 181.0
[M+HCOO]- 433.16162 209.0
[M+CH3COO]- 447.17727 222.7
[M+Na-2H]- 409.13809 189.2
[M]+ 388.16287 191.6
[M]- 388.16397 191.6
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.