CID 73820796

3-[5-(4-chloro-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

Structural Information

Molecular Formula
C32H47ClO10
SMILES
CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=C(C=C4)Cl)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C
InChI
InChI=1S/C32H47ClO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3
InChIKey
IQIMZKXKJXCPHT-UHFFFAOYSA-N
Compound name
3-[5-(4-chloro-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.28577 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.29305 246.6
[M+Na]+ 649.27499 249.4
[M-H]- 625.27849 247.7
[M+NH4]+ 644.31959 248.0
[M+K]+ 665.24893 253.5
[M+H-H2O]+ 609.28303 245.3
[M+HCOO]- 671.28397 237.3
[M+CH3COO]- 685.29962 260.5
[M+Na-2H]- 647.26044 243.0
[M]+ 626.28522 251.1
[M]- 626.28632 251.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.