CID 86576457

Benzyloxy-isopropenyl-trimethyl-phenyl-[?]triol

Structural Information

Molecular Formula
C34H40O8
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2([C@H]1O)O)O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OCC8=CC=CC=C8)C
InChI
InChI=1S/C34H40O8/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/h6-15,19-20,23-29,35-37H,1,16-17H2,2-5H3/t19-,20+,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34?/m0/s1
InChIKey
HGXQKDTWIMGFBW-MOXQMIONSA-N
Compound name
(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-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]nonadecane-5,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.27234 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.27962 212.8
[M+Na]+ 599.26156 220.3
[M-H]- 575.26506 223.0
[M+NH4]+ 594.30616 222.0
[M+K]+ 615.23550 221.5
[M+H-H2O]+ 559.26960 208.2
[M+HCOO]- 621.27054 208.8
[M+CH3COO]- 635.28619 218.7
[M+Na-2H]- 597.24701 214.0
[M]+ 576.27179 218.8
[M]- 576.27289 218.8
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.