CID 636747

(e,7s)-n-[(z)-3-chloro-2-[(1r,2r,3s)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxo-cyclohexyl]allyl]-7-methoxy-dodec-4-enamide

Structural Information

Molecular Formula
C26H42ClNO5
SMILES
CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C\Cl)/[C@H]1C(=O)C(C(=O)[C@H]([C@@]1(C)O)C)(C)C)OC
InChI
InChI=1S/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16+/t18-,20+,22+,26-/m1/s1
InChIKey
YISCQTHSBLSJHQ-YJJMXSQCSA-N
Compound name
(E,7S)-N-[(Z)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.27515 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.28243 211.0
[M+Na]+ 506.26437 214.7
[M-H]- 482.26787 211.6
[M+NH4]+ 501.30897 223.4
[M+K]+ 522.23831 209.4
[M+H-H2O]+ 466.27241 208.2
[M+HCOO]- 528.27335 220.0
[M+CH3COO]- 542.28900 241.4
[M+Na-2H]- 504.24982 204.8
[M]+ 483.27460 217.0
[M]- 483.27570 217.0
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.