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

243
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

patents stripe