CID 171117856

Solenolide c

Structural Information

Molecular Formula
C24H31ClO10
SMILES
C[C@@H]1[C@@H]2[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)[C@@H]4[C@@H](O4)[C@@H]([C@]2([C@@H]5[C@H]([C@H]1O)O5)C)OC(=O)C)Cl)C)O)OC(=O)C
InChI
InChI=1S/C24H31ClO10/c1-7-12-18(31-10(4)26)24(30)9(3)22(29)35-19(24)13(25)8(2)15-17(33-15)21(32-11(5)27)23(12,6)20-16(34-20)14(7)28/h7,9,12-21,28,30H,2H2,1,3-6H3/t7-,9+,12-,13+,14+,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
InChIKey
NNKPWYPLENHDSC-PACQGTIGSA-N
Compound name
[(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15R,16S,17S,19R)-2-acetyloxy-7-chloro-12,16-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.1606 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.16788 201.5
[M+Na]+ 537.14982 208.9
[M-H]- 513.15332 204.8
[M+NH4]+ 532.19442 201.7
[M+K]+ 553.12376 210.1
[M+H-H2O]+ 497.15786 206.5
[M+HCOO]- 559.15880 195.6
[M+CH3COO]- 573.17445 244.2
[M+Na-2H]- 535.13527 198.8
[M]+ 514.16005 213.1
[M]- 514.16115 213.1
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.