CID 37336

35998-29-9

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

6806
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

literature stripe

Patent stripe

patents stripe