CID 484755

(-)-ampelopsin f

Structural Information

Molecular Formula
C29H22O6
SMILES
C1=CC(=CC=C1[C@H]2[C@H]3C24[C@@H](C5=C([C@H]4C6=C3C=C(C=C6O)O)C=C(C=C5O)O)C7=CC=C(C=C7)O)O
InChI
InChI=1S/C29H22O6/c30-15-5-1-13(2-6-15)25-23-19(9-17(32)11-21(23)34)27-24-20(10-18(33)12-22(24)35)28-26(29(25,27)28)14-3-7-16(31)8-4-14/h1-12,25-28,30-35H/t25-,26+,27+,28+,29?/m1/s1
InChIKey
MCMCLWLMWYYHDE-FIXYLZMVSA-N
Compound name
(2R,3S,10S,17S)-2,17-bis(4-hydroxyphenyl)pentacyclo[8.7.0.01,3.04,9.011,16]heptadeca-4(9),5,7,11(16),12,14-hexaene-6,8,13,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.14163 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14891 195.0
[M+Na]+ 489.13085 206.4
[M-H]- 465.13435 203.7
[M+NH4]+ 484.17545 204.4
[M+K]+ 505.10479 198.4
[M+H-H2O]+ 449.13889 191.3
[M+HCOO]- 511.13983 205.8
[M+CH3COO]- 525.15548 203.7
[M+Na-2H]- 487.11630 195.0
[M]+ 466.14108 200.1
[M]- 466.14218 200.1
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.