CID 155802335

Methyl (2s,3r,4s,5r,6s,10s,11s,14r)-4,16-dichloro-3,11-dihydroxy-6-(methoxymethyl)-2,6,14-trimethyl-13-oxo-19,21-dioxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-1(24),15,17,22-tetraene-10-carboxylate

Structural Information

Molecular Formula
C29H34Cl2O8
SMILES
C[C@@]1(CCC[C@@]2([C@@H]1[C@@H]([C@@H]([C@]3([C@]2(CC(=O)[C@@]4(C3=CC5=C6C(=CC(=C54)Cl)OCO6)C)O)C)O)Cl)C(=O)OC)COC
InChI
InChI=1S/C29H34Cl2O8/c1-25(12-36-4)7-6-8-28(24(34)37-5)22(25)20(31)23(33)27(3)17-9-14-19(15(30)10-16-21(14)39-13-38-16)26(17,2)18(32)11-29(27,28)35/h9-10,20,22-23,33,35H,6-8,11-13H2,1-5H3/t20-,22+,23-,25+,26-,27-,28+,29-/m0/s1
InChIKey
SXWRGDXAWWEUSK-HZRZAHPNSA-N
Compound name
methyl (2S,3R,4S,5R,6S,10S,11S,14R)-4,16-dichloro-3,11-dihydroxy-6-(methoxymethyl)-2,6,14-trimethyl-13-oxo-19,21-dioxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-1(24),15,17,22-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1631 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.17038 221.6
[M+Na]+ 603.15232 232.6
[M-H]- 579.15582 227.1
[M+NH4]+ 598.19692 241.1
[M+K]+ 619.12626 228.3
[M+H-H2O]+ 563.16036 218.5
[M+HCOO]- 625.16130 215.7
[M+CH3COO]- 639.17695 228.8
[M+Na-2H]- 601.13777 222.9
[M]+ 580.16255 230.4
[M]- 580.16365 230.4
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.