CID 71580864

Chembl2346744

Structural Information

Molecular Formula
C36H36O6
SMILES
C[C@@H]([C@@H](C1=CC2=C(C=C1)OC3=C(C=C(C=C3)CC=C)C4=C(C=CC(=C4)[C@H]([C@H](C)O)O)OC5=C2C=C(C=C5)CC=C)O)O
InChI
InChI=1S/C36H36O6/c1-5-7-23-9-13-31-27(17-23)29-19-25(35(39)21(3)37)11-15-33(29)42-32-14-10-24(8-6-2)18-28(32)30-20-26(36(40)22(4)38)12-16-34(30)41-31/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35-,36-/m0/s1
InChIKey
IGIPGPRQIZBOFQ-FYQGPRJBSA-N
Compound name
(1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.25116 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.25844 242.5
[M+Na]+ 587.24038 245.3
[M-H]- 563.24388 242.1
[M+NH4]+ 582.28498 241.9
[M+K]+ 603.21432 242.6
[M+H-H2O]+ 547.24842 236.1
[M+HCOO]- 609.24936 244.6
[M+CH3COO]- 623.26501 244.6
[M+Na-2H]- 585.22583 238.3
[M]+ 564.25061 242.5
[M]- 564.25171 242.5
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.