CID 361118

Nsc623928

Structural Information

Molecular Formula
C28H28O9
SMILES
CC1=CC(=CC(=C1O)C(=O)OC)C(C2=CC(=C(C(=C2)C)O)C(=O)OC)C3=CC(=C(C(=C3)C)O)C(=O)OC
InChI
InChI=1S/C28H28O9/c1-13-7-16(10-19(23(13)29)26(32)35-4)22(17-8-14(2)24(30)20(11-17)27(33)36-5)18-9-15(3)25(31)21(12-18)28(34)37-6/h7-12,22,29-31H,1-6H3
InChIKey
VVAFDELVQCZLOO-UHFFFAOYSA-N
Compound name
methyl 5-[bis(4-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.17334 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.18062 216.7
[M+Na]+ 531.16256 222.6
[M-H]- 507.16606 223.5
[M+NH4]+ 526.20716 221.1
[M+K]+ 547.13650 221.9
[M+H-H2O]+ 491.17060 207.1
[M+HCOO]- 553.17154 230.7
[M+CH3COO]- 567.18719 243.7
[M+Na-2H]- 529.14801 208.9
[M]+ 508.17279 224.1
[M]- 508.17389 224.1
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

No patent data available for this compound.