CID 242911

6634-56-6

Structural Information

Molecular Formula
C27H36N2O6
SMILES
CC(CCC(=O)O)(C1=CC(=C(C=C1)O)CN2CCOCC2)C3=CC(=C(C=C3)O)CN4CCOCC4
InChI
InChI=1S/C27H36N2O6/c1-27(7-6-26(32)33,22-2-4-24(30)20(16-22)18-28-8-12-34-13-9-28)23-3-5-25(31)21(17-23)19-29-10-14-35-15-11-29/h2-5,16-17,30-31H,6-15,18-19H2,1H3,(H,32,33)
InChIKey
JWNUBAIGCVTLMJ-UHFFFAOYSA-N
Compound name
4,4-bis[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

484.25732 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.264596 219.1
[M+Na]+ 507.246538 218.2
[M-H]- 483.250044 224.0
[M+NH4]+ 502.291143 217.3
[M+K]+ 523.220478 215.7
[M+H-H2O]+ 467.254580 206.9
[M+HCOO]- 529.255521 222.3
[M+CH3COO]- 543.271171 232.6
[M+Na-2H]- 505.231986 216.8
[M]+ 484.25677142 213.7
[M]- 484.25786858 213.7
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

patents stripe