CID 495441

Colladonin

Structural Information

Molecular Formula
C24H30O4
SMILES
CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C
InChI
InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3
InChIKey
FCWYNTDTQPCVPG-UHFFFAOYSA-N
Compound name
7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

382.21442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22170 192.1
[M+Na]+ 405.20364 199.4
[M-H]- 381.20714 199.1
[M+NH4]+ 400.24824 208.0
[M+K]+ 421.17758 195.3
[M+H-H2O]+ 365.21168 183.3
[M+HCOO]- 427.21262 203.5
[M+CH3COO]- 441.22827 220.4
[M+Na-2H]- 403.18909 194.4
[M]+ 382.21387 191.0
[M]- 382.21497 191.0
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

patents stripe