CID 3079012

2h-1-benzopyran, 4-(4-(2-bromoethoxy)phenyl)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-, trans-

Structural Information

Molecular Formula
C26H27BrO3
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCBr)C4=CC=CC=C4)C
InChI
InChI=1S/C26H27BrO3/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,24-25H,15-16H2,1-3H3/t24-,25+/m0/s1
InChIKey
RAXILLWCRCHLGT-LOSJGSFVSA-N
Compound name
(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.11435 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12163 210.4
[M+Na]+ 489.10357 219.6
[M-H]- 465.10707 223.0
[M+NH4]+ 484.14817 224.0
[M+K]+ 505.07751 209.1
[M+H-H2O]+ 449.11161 206.8
[M+HCOO]- 511.11255 225.7
[M+CH3COO]- 525.12820 221.2
[M+Na-2H]- 487.08902 213.5
[M]+ 466.11380 231.8
[M]- 466.11490 231.8
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.