CID 442666

(-)-acanthocarpan

Structural Information

Molecular Formula
C17H12O7
SMILES
C1[C@@]2([C@H](C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C52)OCO6)O
InChI
InChI=1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1
InChIKey
OOCFJEXFOZXGCV-DLBZAZTESA-N
Compound name
(1S,13S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaen-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0583 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.065576 160.0
[M+Na]+ 351.047518 170.6
[M-H]- 327.051024 171.2
[M+NH4]+ 346.092123 177.1
[M+K]+ 367.021458 173.1
[M+H-H2O]+ 311.055560 159.9
[M+HCOO]- 373.056501 170.8
[M+CH3COO]- 387.072151 173.1
[M+Na-2H]- 349.032966 166.1
[M]+ 328.05775142 167.2
[M]- 328.05884858 167.2
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.