CID 491508

Schembl6697177

Structural Information

Molecular Formula
C24H25ClN2O6
SMILES
C1C(N2C=C(C(=O)C3=C2C(=CC(=C3)CCCO)O1)C(=O)NCC4=CC=C(C=C4)Cl)(CO)CO
InChI
InChI=1S/C24H25ClN2O6/c25-17-5-3-15(4-6-17)10-26-23(32)19-11-27-21-18(22(19)31)8-16(2-1-7-28)9-20(21)33-14-24(27,12-29)13-30/h3-6,8-9,11,28-30H,1-2,7,10,12-14H2,(H,26,32)
InChIKey
FWHFTJFSAPESSP-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

472.1401 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.14738 209.9
[M+Na]+ 495.12932 217.0
[M-H]- 471.13282 212.9
[M+NH4]+ 490.17392 218.1
[M+K]+ 511.10326 212.0
[M+H-H2O]+ 455.13736 201.2
[M+HCOO]- 517.13830 217.4
[M+CH3COO]- 531.15395 233.0
[M+Na-2H]- 493.11477 213.4
[M]+ 472.13955 215.8
[M]- 472.14065 215.8
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.