CID 3079014

123886-70-4

Structural Information

Molecular Formula
C27H29ClO3
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCCCl)C4=CC=CC=C4)C
InChI
InChI=1S/C27H29ClO3/c1-27(2)26(20-8-5-4-6-9-20)25(23-15-14-22(29-3)18-24(23)31-27)19-10-12-21(13-11-19)30-17-7-16-28/h4-6,8-15,18,25-26H,7,16-17H2,1-3H3/t25-,26+/m0/s1
InChIKey
SXOACFIXVKBUQZ-IZZNHLLZSA-N
Compound name
(3S,4S)-4-[4-(3-chloropropoxy)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

436.1805 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.18778 209.4
[M+Na]+ 459.16972 217.2
[M-H]- 435.17322 219.9
[M+NH4]+ 454.21432 221.4
[M+K]+ 475.14366 211.6
[M+H-H2O]+ 419.17776 198.9
[M+HCOO]- 481.17870 222.3
[M+CH3COO]- 495.19435 218.6
[M+Na-2H]- 457.15517 211.1
[M]+ 436.17995 215.3
[M]- 436.18105 215.3
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.