CID 182233

Nigakilacton l

Structural Information

Molecular Formula
C22H30O7
SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OCO5)C)C)OC
InChI
InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1
InChIKey
DUAQCTANPNATFA-KOEFXMDHSA-N
Compound name
(1S,2S,6R,7S,8R,12R,14S,15S,19S,20R)-7-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

406.19916 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20644 189.1
[M+Na]+ 429.18838 196.9
[M-H]- 405.19188 194.7
[M+NH4]+ 424.23298 207.3
[M+K]+ 445.16232 196.5
[M+H-H2O]+ 389.19642 183.5
[M+HCOO]- 451.19736 192.1
[M+CH3COO]- 465.21301 198.1
[M+Na-2H]- 427.17383 192.3
[M]+ 406.19861 191.4
[M]- 406.19971 191.4
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.