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

145
Patents

567.2832 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.29048 238.1
[M+Na]+ 590.27242 237.4
[M-H]- 566.27592 240.9
[M+NH4]+ 585.31702 239.2
[M+K]+ 606.24636 234.3
[M+H-H2O]+ 550.28046 230.1
[M+HCOO]- 612.28140 242.9
[M+CH3COO]- 626.29705 253.3
[M+Na-2H]- 588.25787 227.8
[M]+ 567.28265 234.4
[M]- 567.28375 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.