CID 10601131

Chebi:139185

Structural Information

Molecular Formula
C26H34O9
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C
InChI
InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t20-,21-,22+,23-,25+/m0/s1
InChIKey
SIKFAVWPHMSCBL-QKLNHPSXSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.22028 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.227556 211.4
[M+Na]+ 513.209498 213.5
[M-H]- 489.213004 211.8
[M+NH4]+ 508.254103 216.7
[M+K]+ 529.183438 211.2
[M+H-H2O]+ 473.217540 206.2
[M+HCOO]- 535.218481 216.6
[M+CH3COO]- 549.234131 235.5
[M+Na-2H]- 511.194946 202.1
[M]+ 490.21973142 210.0
[M]- 490.22082858 210.0
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.