CID 162958354

[(1r,2r,3r,5r,7s,8r,11r,12r,13s,14s,15r,16s,17s,19r)-2,13-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] acetate

Structural Information

Molecular Formula
C26H33ClO11
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]1OC(=O)C)O5)C)OC(=O)C)Cl)C)O)OC(=O)C
InChI
InChI=1S/C26H33ClO11/c1-8-14-20(34-12(5)29)26(32)10(3)24(31)38-21(26)15(27)9(2)17-18(36-17)22(35-13(6)30)25(14,7)23-19(37-23)16(8)33-11(4)28/h8,10,14-23,32H,2H2,1,3-7H3/t8-,10+,14-,15+,16+,17-,18-,19+,20+,21+,22+,23+,25+,26-/m1/s1
InChIKey
STGGFCRLBMHSID-GRZCTODESA-N
Compound name
[(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15R,16S,17S,19R)-2,13-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.17114 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.17842 208.6
[M+Na]+ 579.16036 215.3
[M-H]- 555.16386 212.6
[M+NH4]+ 574.20496 207.7
[M+K]+ 595.13430 217.2
[M+H-H2O]+ 539.16840 213.8
[M+HCOO]- 601.16934 202.8
[M+CH3COO]- 615.18499 252.1
[M+Na-2H]- 577.14581 205.2
[M]+ 556.17059 222.2
[M]- 556.17169 222.2
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.