CID 100418

Chamuvaritin

Structural Information

Molecular Formula
C29H24O5
SMILES
C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)C(=O)CCC4=CC=CC=C4)O)CC5=CC=CC=C5O
InChI
InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)26(24(31)15-14-18-8-2-1-3-9-18)28(33)22-17-20-11-5-7-13-25(20)34-29(21)22/h1-13,30,32-33H,14-17H2
InChIKey
IWPNHPPGEPHKBZ-UHFFFAOYSA-N
Compound name
1-[1,3-dihydroxy-4-[(2-hydroxyphenyl)methyl]-9H-xanthen-2-yl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

452.16238 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16966 210.5
[M+Na]+ 475.15160 216.3
[M-H]- 451.15510 218.3
[M+NH4]+ 470.19620 216.9
[M+K]+ 491.12554 210.8
[M+H-H2O]+ 435.15964 199.5
[M+HCOO]- 497.16058 222.8
[M+CH3COO]- 511.17623 217.5
[M+Na-2H]- 473.13705 211.9
[M]+ 452.16183 210.8
[M]- 452.16293 210.8
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