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]+ 469.16238 204.0
[M+Na]+ 491.14432 203.7
[M-H]- 467.14782 205.8
[M+NH4]+ 486.18892 208.2
[M+K]+ 507.11826 201.6
[M+H-H2O]+ 451.15236 197.8
[M+HCOO]- 513.15330 206.9
[M+CH3COO]- 527.16895 221.4
[M+Na-2H]- 489.12977 196.7
[M]+ 468.15455 203.7
[M]- 468.15565 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.