CID 3079013

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

Structural Information

Molecular Formula
C27H28O3
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCC=C)C4=CC=CC=C4)C
InChI
InChI=1S/C27H28O3/c1-5-17-29-21-13-11-19(12-14-21)25-23-16-15-22(28-4)18-24(23)30-27(2,3)26(25)20-9-7-6-8-10-20/h5-16,18,25-26H,1,17H2,2-4H3/t25-,26+/m0/s1
InChIKey
IDDRFDFLMSNJBD-IZZNHLLZSA-N
Compound name
(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-4-(4-prop-2-enoxyphenyl)-3,4-dihydrochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.20386 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.21114 201.4
[M+Na]+ 423.19308 208.7
[M-H]- 399.19658 212.2
[M+NH4]+ 418.23768 213.8
[M+K]+ 439.16702 204.0
[M+H-H2O]+ 383.20112 190.5
[M+HCOO]- 445.20206 219.0
[M+CH3COO]- 459.21771 211.1
[M+Na-2H]- 421.17853 203.6
[M]+ 400.20331 204.1
[M]- 400.20441 204.1
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.