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

literature stripe

Patent stripe

patents stripe