CID 393063

Nsc694448

Structural Information

Molecular Formula
C32H46O9
SMILES
C[C@H]1[C@@H]2C[C@]3(C(CC(=C(O3)CC(=O)O[C@H](CC(=O)O2)[C@@H](C)O)C)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC
InChI
InChI=1S/C32H46O9/c1-18(11-12-24(37-7)22-9-8-10-23(34)13-22)30-20(3)27-17-32(41-30)31(5,6)16-19(2)25(40-32)14-28(35)38-26(21(4)33)15-29(36)39-27/h8-10,13,18,20-21,24,26-27,30,33-34H,11-12,14-17H2,1-7H3/t18-,20-,21+,24-,26+,27-,30+,32+/m0/s1
InChIKey
HCEQACRMJXGKHI-UOYYIASUSA-N
Compound name
(1S,3R,4S,5S,9R)-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3142 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32148 242.4
[M+Na]+ 597.30342 244.1
[M-H]- 573.30692 244.5
[M+NH4]+ 592.34802 243.1
[M+K]+ 613.27736 248.3
[M+H-H2O]+ 557.31146 238.5
[M+HCOO]- 619.31240 239.7
[M+CH3COO]- 633.32805 255.3
[M+Na-2H]- 595.28887 238.1
[M]+ 574.31365 244.5
[M]- 574.31475 244.5
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.