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 267.9
[M+Na]+ 783.42898 268.3
[M-H]- 759.43248 270.5
[M+NH4]+ 778.47358 270.0
[M+K]+ 799.40292 273.5
[M+H-H2O]+ 743.43702 258.3
[M+HCOO]- 805.43796 271.0
[M+CH3COO]- 819.45361 292.0
[M+Na-2H]- 781.41443 287.9
[M]+ 760.43921 278.0
[M]- 760.44031 278.0
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.