CID 54688698

Tetronasin

Structural Information

Molecular Formula
C35H54O8
SMILES
C[C@@H]1CCC[C@@H]([C@H]1[C@H](C)C(=C2C(=O)COC2=O)O)/C=C(\CO)/[C@H]3[C@@H](CC[C@H](O3)/C=C/[C@H](C)[C@H]4[C@H](C[C@@H](O4)[C@H](C)OC)C)C
InChI
InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3/b13-11+,26-16+,32-31?/t19-,20+,21-,22+,23+,24+,25-,27-,29-,30-,33+,34-/m1/s1
InChIKey
XZJAKURZQBNKKX-ROSSAGPCSA-N
Compound name
3-[(2S)-1-hydroxy-2-[(1S,2S,6R)-2-[(E)-3-hydroxy-2-[(2R,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]prop-1-enyl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

0
Patents

602.3819 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.38918 252.2
[M+Na]+ 625.37112 247.6
[M-H]- 601.37462 260.8
[M+NH4]+ 620.41572 252.2
[M+K]+ 641.34506 247.0
[M+H-H2O]+ 585.37916 247.9
[M+HCOO]- 647.38010 250.8
[M+CH3COO]- 661.39575 263.4
[M+Na-2H]- 623.35657 232.6
[M]+ 602.38135 247.4
[M]- 602.38245 247.4
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.