CID 131752445

Armillasin

Structural Information

Molecular Formula
C22H28O5
SMILES
CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C=CC4C3CC(C4)(C)C)O)C)O)O
InChI
InChI=1S/C22H28O5/c1-12-7-14(23)8-16(24)18(12)19(25)27-17-11-21(4)15-10-20(2,3)9-13(15)5-6-22(17,21)26/h5-8,13,15,17,23-24,26H,9-11H2,1-4H3
InChIKey
AFPPVJHFFGBKOB-UHFFFAOYSA-N
Compound name
(2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

372.19366 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.20094 192.1
[M+Na]+ 395.18288 199.0
[M-H]- 371.18638 197.0
[M+NH4]+ 390.22748 206.1
[M+K]+ 411.15682 197.1
[M+H-H2O]+ 355.19092 183.9
[M+HCOO]- 417.19186 203.0
[M+CH3COO]- 431.20751 215.9
[M+Na-2H]- 393.16833 192.0
[M]+ 372.19311 201.6
[M]- 372.19421 201.6
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.