CID 171990482

Luquilloamide f

Structural Information

Molecular Formula
C25H40ClNO5
SMILES
C[C@@H]1[C@@H](C(C(=O)[C@@H]([C@]1(C)O)/C(=C\Cl)/CCNC(=O)CC/C=C/C(C)(C)C)(C)C)OC(=O)C
InChI
InChI=1S/C25H40ClNO5/c1-16-22(32-17(2)28)24(6,7)21(30)20(25(16,8)31)18(15-26)12-14-27-19(29)11-9-10-13-23(3,4)5/h10,13,15-16,20,22,31H,9,11-12,14H2,1-8H3,(H,27,29)/b13-10+,18-15-/t16-,20+,22+,25-/m1/s1
InChIKey
ZINSPIZOEMMDMY-ZVSBBKMBSA-N
Compound name
[(1S,4R,5R,6R)-4-[(Z)-1-chloro-4-[[(E)-6,6-dimethylhept-4-enoyl]amino]but-1-en-2-yl]-5-hydroxy-2,2,5,6-tetramethyl-3-oxocyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.2595 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.26678 204.9
[M+Na]+ 492.24872 209.6
[M-H]- 468.25222 206.1
[M+NH4]+ 487.29332 218.3
[M+K]+ 508.22266 205.3
[M+H-H2O]+ 452.25676 203.3
[M+HCOO]- 514.25770 212.8
[M+CH3COO]- 528.27335 237.6
[M+Na-2H]- 490.23417 200.8
[M]+ 469.25895 210.0
[M]- 469.26005 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.