CID 44589

Brn 6247933

Structural Information

Molecular Formula
C21H26N2O7
SMILES
C1=CC=C(C(=C1)CN(CC(CN(CC2=CC=CC=C2O)CC(=O)O)O)CC(=O)O)O
InChI
InChI=1S/C21H26N2O7/c24-17(11-22(13-20(27)28)9-15-5-1-3-7-18(15)25)12-23(14-21(29)30)10-16-6-2-4-8-19(16)26/h1-8,17,24-26H,9-14H2,(H,27,28)(H,29,30)
InChIKey
RTHRFGXUVDBBLZ-UHFFFAOYSA-N
Compound name
2-[[3-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

418.174 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18128 196.5
[M+Na]+ 441.16322 196.5
[M-H]- 417.16672 198.1
[M+NH4]+ 436.20782 202.6
[M+K]+ 457.13716 195.8
[M+H-H2O]+ 401.17126 187.3
[M+HCOO]- 463.17220 212.6
[M+CH3COO]- 477.18785 226.9
[M+Na-2H]- 439.14867 193.7
[M]+ 418.17345 197.2
[M]- 418.17455 197.2
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.