CID 99653141

467455-27-2

Structural Information

Molecular Formula
C37H41NO9
SMILES
CC(C)(C)C(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C(C)(C)C)C5=C(C=CC(=C5)C(=O)NCCCCCCO)C(=O)O3
InChI
InChI=1S/C37H41NO9/c1-35(2,3)33(42)44-23-12-15-26-29(20-23)46-30-21-24(45-34(43)36(4,5)6)13-16-27(30)37(26)28-19-22(11-14-25(28)32(41)47-37)31(40)38-17-9-7-8-10-18-39/h11-16,19-21,39H,7-10,17-18H2,1-6H3,(H,38,40)
InChIKey
VHPPEIMYJKSYOC-UHFFFAOYSA-N
Compound name
[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.27814 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.28542 251.2
[M+Na]+ 666.26736 259.0
[M+NH4]+ 661.31196 254.4
[M+K]+ 682.24130 255.8
[M-H]- 642.27086 253.6
[M+Na-2H]- 664.25281 250.7
[M]+ 643.27759 252.9
[M]- 643.27869 252.9
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.