CID 154700005

Ns00117721

Structural Information

Molecular Formula
C32H41NO8
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/C)/C
InChI
InChI=1S/C32H41NO8/c1-19(11-16-24-21(3)10-7-17-32(24,4)5)8-6-9-20(2)18-25(34)33-22-12-14-23(15-13-22)40-31-28(37)26(35)27(36)29(41-31)30(38)39/h6,8-9,11-16,18,26-29,31,35-37H,7,10,17H2,1-5H3,(H,33,34)(H,38,39)/b9-6+,16-11+,19-8+,20-18+/t26-,27-,28+,29-,31?/m0/s1
InChIKey
UVITUJIIRZWOPU-QGIYCXAWSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

119
Patents

567.2832 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.290476 238.1
[M+Na]+ 590.272418 237.4
[M-H]- 566.275924 240.9
[M+NH4]+ 585.317023 239.2
[M+K]+ 606.246358 234.3
[M+H-H2O]+ 550.280460 230.1
[M+HCOO]- 612.281401 242.9
[M+CH3COO]- 626.297051 253.3
[M+Na-2H]- 588.257866 227.8
[M]+ 567.28265142 234.4
[M]- 567.28374858 234.4
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.