CID 86576458

Benzyloxy-dihydroxy-isopropenyl-trimethyl-phenyl-[?]one

Structural Information

Molecular Formula
C34H36O8
SMILES
C[C@@H]1[C@@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)C)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OCC8=CC=CC=C8
InChI
InChI=1S/C34H36O8/c1-18(2)32-26(38-17-21-12-8-6-9-13-21)20(4)33-23-16-19(3)25(35)31(23,37)29(36)30(5)27(39-30)24(33)28(32)40-34(41-32,42-33)22-14-10-7-11-15-22/h6-16,20,23-24,26-29,36-37H,1,17H2,2-5H3/t20-,23-,24+,26+,27+,28-,29-,30+,31-,32+,33+,34?/m1/s1
InChIKey
OSESSARYVWXXAT-UTKILRABSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-14-phenyl-17-phenylmethoxy-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.241 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.24828 212.9
[M+Na]+ 595.23022 221.8
[M-H]- 571.23372 224.7
[M+NH4]+ 590.27482 222.8
[M+K]+ 611.20416 223.0
[M+H-H2O]+ 555.23826 207.9
[M+HCOO]- 617.23920 211.6
[M+CH3COO]- 631.25485 219.7
[M+Na-2H]- 593.21567 214.8
[M]+ 572.24045 220.7
[M]- 572.24155 220.7
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

No patent data available for this compound.