CID 21669868

Brianthein x

Structural Information

Molecular Formula
C24H31ClO9
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=C\[C@@H]([C@]2([C@@H]4[C@H]([C@H]1OC(=O)C)O4)C)O)Cl)C)O)OC(=O)C
InChI
InChI=1S/C24H31ClO9/c1-9-7-8-14(28)23(6)15(10(2)17(31-12(4)26)18-21(23)33-18)19(32-13(5)27)24(30)11(3)22(29)34-20(24)16(9)25/h7-8,10-11,14-21,28,30H,1H2,2-6H3/b8-7-/t10-,11+,14+,15-,16+,17+,18+,19+,20+,21+,23-,24-/m1/s1
InChIKey
SQFDHRRACIGPRZ-FQVMMOEUSA-N
Compound name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16S,17S,18R)-2-acetyloxy-8-chloro-3,12-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.16565 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.17293 201.5
[M+Na]+ 521.15487 211.2
[M-H]- 497.15837 204.4
[M+NH4]+ 516.19947 208.2
[M+K]+ 537.12881 210.2
[M+H-H2O]+ 481.16291 205.6
[M+HCOO]- 543.16385 201.2
[M+CH3COO]- 557.17950 237.6
[M+Na-2H]- 519.14032 199.2
[M]+ 498.16510 210.2
[M]- 498.16620 210.2
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.