CID 3066719

111038-47-2

Structural Information

Molecular Formula
C27H28O4
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCC4CO4)C5=CC=CC=C5)C
InChI
InChI=1S/C27H28O4/c1-27(2)26(19-7-5-4-6-8-19)25(23-14-13-21(28-3)15-24(23)31-27)18-9-11-20(12-10-18)29-16-22-17-30-22/h4-15,22,25-26H,16-17H2,1-3H3/t22?,25-,26+/m0/s1
InChIKey
IISXXZMZLSKUTJ-QMXUZLBISA-N
Compound name
(3S,4S)-7-methoxy-2,2-dimethyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-3-phenyl-3,4-dihydrochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19876 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20604 199.8
[M+Na]+ 439.18798 208.3
[M-H]- 415.19148 214.4
[M+NH4]+ 434.23258 205.6
[M+K]+ 455.16192 207.4
[M+H-H2O]+ 399.19602 189.3
[M+HCOO]- 461.19696 216.5
[M+CH3COO]- 475.21261 209.5
[M+Na-2H]- 437.17343 203.1
[M]+ 416.19821 206.3
[M]- 416.19931 206.3
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.