CID 102362500

1620758-34-0

Structural Information

Molecular Formula
C23H29ClO8
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)Cl
InChI
InChI=1S/C23H29ClO8/c24-18-6-3-14(20(27)22(29)23(30)21(28)19(26)11-25)10-15(18)9-13-1-4-16(5-2-13)32-17-7-8-31-12-17/h1-6,10,17,19-23,25-30H,7-9,11-12H2/t17-,19+,20+,21+,22-,23-/m0/s1
InChIKey
RKDDAJYLEWTGMU-PNZPLEPNSA-N
Compound name
(1R,2S,3R,4R,5R)-1-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]hexane-1,2,3,4,5,6-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1551 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.162376 204.0
[M+Na]+ 491.144318 203.7
[M-H]- 467.147824 205.8
[M+NH4]+ 486.188923 208.2
[M+K]+ 507.118258 201.6
[M+H-H2O]+ 451.152360 197.8
[M+HCOO]- 513.153301 206.9
[M+CH3COO]- 527.168951 221.4
[M+Na-2H]- 489.129766 196.7
[M]+ 468.15455142 203.7
[M]- 468.15564858 203.7
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.