CID 129900683

[4-[(1s,2s)-5-acetoxy-7-[(e)-2-(4-acetoxycyclohexa-1,3-dien-1-yl)vinyl]-1-(3,5-diacetoxyphenyl)indan-2-yl]phenyl] acetate

Structural Information

Molecular Formula
C39H36O10
SMILES
CC(=O)OC1=CC=C(CC1)/C=C/C2=CC(=CC3=C2[C@@H]([C@H](C3)C4=CC=C(C=C4)OC(=O)C)C5=CC(=CC(=C5)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C39H36O10/c1-22(40)45-32-12-7-27(8-13-32)6-9-29-16-34(47-24(3)42)19-31-20-37(28-10-14-33(15-11-28)46-23(2)41)39(38(29)31)30-17-35(48-25(4)43)21-36(18-30)49-26(5)44/h6-7,9-12,14-19,21,37,39H,8,13,20H2,1-5H3/b9-6+/t37-,39-/m1/s1
InChIKey
BEJQYTGCERRDDE-SCLQKUMJSA-N
Compound name
[4-[(E)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1H-inden-4-yl]ethenyl]cyclohexa-1,3-dien-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.23083 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.23811 256.6
[M+Na]+ 687.22005 257.5
[M-H]- 663.22355 268.9
[M+NH4]+ 682.26465 257.3
[M+K]+ 703.19399 257.1
[M+H-H2O]+ 647.22809 245.2
[M+HCOO]- 709.22903 269.1
[M+CH3COO]- 723.24468 272.9
[M+Na-2H]- 685.20550 245.9
[M]+ 664.23028 264.2
[M]- 664.23138 264.2
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.