CID 6913170

120203-60-3

Structural Information

Molecular Formula
C42H64O12
SMILES
CC[C@H]([C@@H]1CC[C@@H](O1)[C@@]2(C[C@H]([C@@H](O2)C/C=C(\C)/[C@@H]3[C@H](CC[C@@H](O3)/C(=C/[C@H]4C[C@H]([C@H]([C@H]([C@@H]4[C@@H](C(=O)C5C(=O)C(=C)OC5=O)OC)CO)O)C)/CO)C)C)C)O
InChI
InChI=1S/C42H64O12/c1-9-29(45)32-14-15-33(52-32)42(7)18-24(5)30(54-42)12-10-21(2)39-22(3)11-13-31(53-39)27(19-43)17-26-16-23(4)36(46)28(20-44)34(26)40(50-8)38(48)35-37(47)25(6)51-41(35)49/h10,17,22-24,26,28-36,39-40,43-46H,6,9,11-16,18-20H2,1-5,7-8H3/b21-10+,27-17+/t22-,23+,24+,26+,28-,29+,30-,31+,32-,33+,34+,35?,36+,39+,40-,42-/m0/s1
InChIKey
BZSWBNCFXKYSMM-OJTHQXDYSA-N
Compound name
3-[(2S)-2-[(1R,2R,3R,4R,6R)-3-hydroxy-6-[(E)-3-hydroxy-2-[(2R,5S,6S)-6-[(E)-4-[(2S,3R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]-3,5-dimethyloxolan-2-yl]but-2-en-2-yl]-5-methyloxan-2-yl]prop-1-enyl]-2-(hydroxymethyl)-4-methylcyclohexyl]-2-methoxyacetyl]-5-methylideneoxolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.43976 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.44704 271.5
[M+Na]+ 783.42898 271.7
[M+NH4]+ 778.47358 271.1
[M+K]+ 799.40292 274.6
[M-H]- 759.43248 264.7
[M+Na-2H]- 781.41443 282.4
[M]+ 760.43921 269.6
[M]- 760.44031 269.6
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.