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]+ 329.06558 160.0
[M+Na]+ 351.04752 170.6
[M-H]- 327.05102 171.2
[M+NH4]+ 346.09212 177.1
[M+K]+ 367.02146 173.1
[M+H-H2O]+ 311.05556 159.9
[M+HCOO]- 373.05650 170.8
[M+CH3COO]- 387.07215 173.1
[M+Na-2H]- 349.03297 166.1
[M]+ 328.05775 167.2
[M]- 328.05885 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.