CID 6474554

Rhinacanthin-c

Structural Information

Molecular Formula
C25H30O5
SMILES
C/C=C(\C)/CC/C=C(\C)/C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3/b16-6+,17-11+
InChIKey
CEPGYONTKGWENW-QIGLBIQCSA-N
Compound name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,6E)-2,6-dimethylocta-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

28
Patents

410.20932 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21660 198.9
[M+Na]+ 433.19854 203.6
[M-H]- 409.20204 201.0
[M+NH4]+ 428.24314 210.1
[M+K]+ 449.17248 199.2
[M+H-H2O]+ 393.20658 192.3
[M+HCOO]- 455.20752 212.3
[M+CH3COO]- 469.22317 226.8
[M+Na-2H]- 431.18399 195.9
[M]+ 410.20877 202.7
[M]- 410.20987 202.7
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